Anisotropic Analysis: FALLOFF
Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- TITLE sars rna processed in P6522
Data line--- wilson
Error: Key_Word line NOT Understood:-
wilson
Data line--- nresidue 150
Data line--- labout F=F_sars SIGF=SIGF_sars
Input MTZ File
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: native_sars_scala_p6522.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
native SARS michael robertson's raxis II data...
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 Unspecified /
Unspecified
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
1.54180
* Number of Columns = 9
* Number of Reflections = 8750
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
* Resolution Range :
0.00051 0.12780 ( 44.281 - 2.797 A )
* Sort Order :
1 2 3 4 5
* Space group = P6522 (number 179)
Reciprocal space symmetry
Space group: P6522 (179) Point group: 622 Laue group: 6/mmm
Asymmetric unit: [6/mmm] hkl:h>=0, k>=0, l>=0 with h>=k
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 7 -h,-k,+l 13 +k,+h,-l 19 -k,-h,-l
ISYM 3 -h-k,+h,+l 9 +h+k,-h,+l 15 +h,-h-k,-l 21 -h,+h+k,-l
ISYM 5 +k,-h-k,+l 11 -k,+h+k,+l 17 -h-k,+k,-l 23 +h+k,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 8 +h,+k,-l 14 -k,-h,+l 20 +k,+h,+l
ISYM 4 +h+k,-h,-l 10 -h-k,+h,-l 16 -h,+h+k,+l 22 +h,-h-k,+l
ISYM 6 -k,+h+k,-l 12 +k,-h-k,-l 18 +h+k,-k,+l 24 -h-k,+k,+l
Cell Dimensions: 94.04 94.04 130.28 90.00 90.00 120.00
$TEXT:Warning: $$ comment $$
WARNING: **** Beware! - Cell dimensions could permit Twinning ****
$$
* Input Program Labels :
H K L IMEAN SIGIMEAN IW(+) SIGIW(+) I(+) SIGI(+) IW(-) SIGIW(-) I(-) SIGI(-) F
SIGF FreeR_flag
* Input File Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 0 0 6 7 0 0 8 9 0 0
0
Output MTZ File
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: native_sars_p6522_trunc.mtz
* Output Program Labels :
H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+)
I(-) SIGI(-) ISYM
* Output File Labels :
H K L F_sars SIGF_sars DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN
I(+) SIGI(+) I(-) SIGI(-) ISYM
* Output File Column Types :
H H H F Q D Q G L G L J Q K M K M Y
Harvest: Cant mkdir HARVESTHOME/DepositFiles/Unspecified - no deposit file created
Width of bin : 0.0021
Number of bins : 60
Limits on H,K,L.. 0 to 33 0 to 33 0 to 46
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0022
Number of bins: 59
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0022
Number of bins: 58
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0022
Number of bins: 57
Resolution limits in As = 44.28 2.80
as 4sinsq/lsq = 0.00051 0.12780
Resolution limits used for scaling in As = 4.00 2.80
as 4sinsq/lsq = 0.06250 0.12780
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /sw/share/xtal/ccp4-4.2.2/lib/data/atomsf.lib
Volume, Solvent Content etc
**** Volume solvent content etc ***
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 750 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 203 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 225 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1200 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 28536
unit cell volume = 997710.2
F000 = 107052.0
fraction of unit cell occupied by atoms = 0.286 =====
starting resolution = 44.28
finishing resolution = 2.80
resolution increment for plotting = 0.00
Scale from Wilson Plot
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an assymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
A total of 8750 reflections were included in the Wilson plot
1
1 -45+
| *
|
|
|
|
-50+ *
| *
| *
| *
| * * * * *
-55+ * *
| * * * *
| * * * *
| * * * * * *
| * * **
|
-60+ * *
| *
| *
| * * * *
| * * *
l -65+
o | *
g | *
( | *
F |
P | *
s -70+
q |
/ | *
M |
n |
( -75+ * *
f |
f |
) | *
) | *
-80+ *
|
| *
* | *
1 |
0 | *
* -85+
* | *
1 |
| *
|
-90+
|
| *
|
|
+---+-------+--------+--------+-------+--------+--------+--------+-------+--------+--------+--------+-------+------------
0 1 2 3 4 5 6 7 8 9 10 11 12
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 29 - 57
Resolution range: 3.9479 2.8117
LSQ Line Gradient = -99.300316
Uncertainty in Gradient = 0.5672E+01
X Intercept = -0.2306E+01
Uncertainty in Intercept = 0.2757E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 99.300 SCALE = 10.03759
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00051 0.00274 19.09 1851.7 41.1 36 40
2 0.00274 0.00498 14.18 2931.5 31.9 47 53
3 0.00498 0.00721 11.78 3930.5 47.7 56 58
4 0.00721 0.00944 10.29 6204.6 87.0 67 72
5 0.00944 0.01168 9.25 3052.7 31.2 79 78
6 0.01168 0.01391 8.48 2691.1 24.6 81 81
7 0.01391 0.01614 7.87 3497.1 33.7 91 90
8 0.01614 0.01838 7.38 2388.7 21.6 91 90
9 0.01838 0.02061 6.97 2134.5 19.7 101 101
10 0.02061 0.02284 6.62 2273.2 21.6 105 104
11 0.02284 0.02507 6.32 1855.0 18.2 108 107
12 0.02507 0.02731 6.05 1811.5 18.2 114 113
13 0.02731 0.02954 5.82 2053.4 20.7 112 111
14 0.02954 0.03177 5.61 2336.8 23.1 123 122
15 0.03177 0.03401 5.42 2253.2 23.0 124 124
16 0.03401 0.03624 5.25 2305.4 23.5 124 124
17 0.03624 0.03847 5.10 1876.8 20.5 127 126
18 0.03847 0.04071 4.96 2138.3 22.7 135 134
19 0.04071 0.04294 4.83 1889.0 21.0 140 140
20 0.04294 0.04517 4.71 1666.9 20.1 134 133
21 0.04517 0.04741 4.59 1397.5 19.0 148 147
22 0.04741 0.04964 4.49 1384.4 19.0 144 143
23 0.04964 0.05187 4.39 1441.2 20.0 150 150
24 0.05187 0.05411 4.30 1356.8 19.7 152 152
25 0.05411 0.05634 4.21 1289.7 19.7 160 160
26 0.05634 0.05857 4.13 1491.6 22.5 151 150
27 0.05857 0.06081 4.06 1395.8 21.7 162 161
28 0.06081 0.06304 3.98 1333.1 22.1 162 162
29 0.06304 0.06527 3.91 1165.1 22.7 157 156
30 0.06527 0.06750 3.85 1173.4 21.9 171 171
31 0.06750 0.06974 3.79 960.2 22.1 168 167
32 0.06974 0.07197 3.73 1009.3 22.1 177 177
33 0.07197 0.07420 3.67 891.5 22.2 179 178
34 0.07420 0.07644 3.62 658.5 21.2 163 163
35 0.07644 0.07867 3.57 690.1 20.8 189 189
36 0.07867 0.08090 3.52 626.8 21.0 188 187
37 0.08090 0.08314 3.47 675.2 22.2 176 176
38 0.08314 0.08537 3.42 691.3 20.8 187 186
39 0.08537 0.08760 3.38 699.4 21.5 191 191
40 0.08760 0.08984 3.34 623.6 21.2 191 190
41 0.08984 0.09207 3.30 691.7 21.3 200 200
42 0.09207 0.09430 3.26 481.8 20.0 190 189
43 0.09430 0.09654 3.22 446.7 19.9 191 191
44 0.09654 0.09877 3.18 394.8 19.6 208 208
45 0.09877 0.10100 3.15 334.5 19.0 192 191
46 0.10100 0.10324 3.11 252.8 18.7 209 209
47 0.10324 0.10547 3.08 192.2 18.0 203 203
48 0.10547 0.10770 3.05 183.2 18.1 208 208
49 0.10770 0.10993 3.02 140.1 17.8 211 210
50 0.10993 0.11217 2.99 121.5 17.5 220 220
51 0.11217 0.11440 2.96 110.6 17.3 205 204
52 0.11440 0.11663 2.93 90.3 17.7 210 210
53 0.11663 0.11887 2.90 82.9 17.2 232 232
54 0.11887 0.12110 2.87 70.4 17.2 217 216
55 0.12110 0.12333 2.85 56.8 17.1 219 219
56 0.12333 0.12557 2.82 47.1 25.3 177 222
57 0.12557 0.12780 2.80 31.5 51.1 97 224
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4 5 6 7 8
h k l h+k h+l k+l h+k+l h+k,h+l,k+l
1 0.00051 19.09 36 25.1 19.6 28.3 12.1 18.7 26.8 25.4 18.0 26.7 18.3 21.3 23.7 22.7 22.3 27.8 20.2
2 0.00274 14.18 47 86.1 90.6 77.0108.2 92.8 83.6 83.9 93.3 89.5 86.9 84.4 91.4 85.1 91.6 81.6 90.6
3 0.00498 11.78 56 96.0 81.1 78.9101.4 89.1 89.6 78.3101.3 89.7 89.1 87.4 91.3 88.4 90.2 76.3 93.7
4 0.00721 10.29 67 91.4 91.1 85.3100.5 85.3 97.3 84.2 99.9 91.2 91.2 91.3 91.1 89.2 93.3 84.5 93.9
5 0.00944 9.25 79 89.3 94.8 89.6 94.8 94.6 89.0 81.9101.1 94.1 89.6 95.1 88.7 90.7 93.1 87.6 93.2
6 0.01168 8.48 81 93.3 86.2 84.1 96.1 88.6 90.3 83.1 98.3 95.0 84.3 91.1 87.7 90.2 88.6 89.1 89.6
7 0.01391 7.87 91101.8 98.9 97.7103.5 97.9103.1 91.4108.7 96.7104.0 96.2104.3 99.4101.1 83.4105.7
8 0.01614 7.38 91 93.6 91.2 84.8101.6 92.7 92.4 87.7 99.0 90.5 94.5 95.7 89.5 97.1 88.4 88.5 94.1
9 0.01838 6.97 101 90.0 88.0 78.3103.2 86.8 91.4 91.9 85.8 95.5 82.5 90.8 87.1 90.4 87.3 100.4 85.1
10 0.02061 6.62 105 79.5 83.5 78.8 84.7 84.0 79.1 75.6 87.7 77.7 85.6 83.2 79.5 79.1 83.8 74.3 84.3
11 0.02284 6.32 108 77.2 81.4 77.2 81.8 68.0 91.4 67.6 95.6 79.4 79.2 77.7 80.8 74.2 84.6 65.7 84.5
12 0.02507 6.05 114 81.3 78.2 75.5 85.1 73.1 86.3 89.1 71.7 85.7 73.7 78.0 81.6 74.0 85.6 93.4 75.6
13 0.02731 5.82 112 79.5 83.8 78.8 84.7 76.6 87.3 74.8 89.2 79.0 84.2 85.1 78.5 81.4 82.0 74.9 83.9
14 0.02954 5.61 123 82.8 91.7 77.8 99.9 89.4 84.6 83.0 93.2 86.4 87.9 83.1 91.9 88.8 85.4 79.3 90.8
15 0.03177 5.42 124 74.5 87.8 76.4 86.0 78.5 83.2 81.7 80.1 79.8 82.1 79.1 82.6 91.4 71.7 78.8 81.6
16 0.03401 5.25 124 76.7 86.7 74.9 90.7 79.0 85.1 77.4 85.9 83.0 80.8 78.2 85.6 83.2 80.6 74.9 84.2
17 0.03624 5.10 127 77.9 72.1 73.7 76.4 69.4 80.9 70.1 81.1 76.9 73.1 70.6 79.7 81.1 68.5 67.9 77.9
18 0.03847 4.96 135 74.9 76.9 73.5 79.1 71.7 80.0 71.9 81.1 73.1 79.0 73.5 78.2 70.6 81.6 67.0 79.4
19 0.04071 4.83 140 71.0 75.3 73.0 73.2 72.9 73.3 69.8 76.4 73.2 73.0 75.1 70.8 69.6 76.6 72.1 73.4
20 0.04294 4.71 134 70.6 63.6 60.6 74.3 71.3 63.1 62.4 71.2 65.1 69.3 67.1 67.2 67.8 66.6 59.8 69.2
21 0.04517 4.59 148 59.7 64.6 61.6 62.9 61.4 62.9 58.6 66.6 66.0 57.8 63.4 60.9 65.2 58.6 63.3 61.7
22 0.04741 4.49 144 61.7 57.2 54.4 65.2 60.5 58.3 60.5 58.1 60.9 58.2 56.5 62.6 57.8 61.0 59.0 59.7
23 0.04964 4.39 150 59.4 61.1 59.1 61.6 49.5 69.7 59.2 61.3 64.1 56.7 60.5 60.1 63.6 56.3 63.2 59.3
24 0.05187 4.30 152 59.6 56.0 54.7 61.3 55.5 60.4 52.6 62.6 58.0 57.6 56.9 58.6 58.2 57.5 52.1 59.7
25 0.05411 4.21 160 54.6 54.2 48.9 60.8 54.9 53.9 56.0 52.6 56.1 52.7 52.2 56.8 53.1 55.7 55.4 54.0
26 0.05634 4.13 151 52.9 57.4 56.3 54.1 59.4 51.0 61.8 46.8 51.4 58.5 54.9 55.6 55.7 54.7 58.8 54.1
27 0.05857 4.06 162 56.9 52.4 51.9 57.6 57.6 52.0 51.7 57.8 54.7 54.8 54.0 55.4 55.2 54.3 51.4 56.1
28 0.06081 3.98 162 49.5 55.5 53.9 50.8 48.1 57.4 49.9 55.1 49.6 55.2 51.3 53.8 54.7 50.3 45.4 54.7
29 0.06304 3.91 157 47.3 42.4 43.9 45.9 43.7 45.9 39.3 50.3 46.1 43.7 49.3 40.4 47.5 42.0 45.0 44.8
30 0.06527 3.85 171 44.8 48.0 44.8 47.8 46.6 45.9 46.3 46.3 48.0 44.5 42.6 49.4 47.6 45.2 44.7 46.8
31 0.06750 3.79 168 38.3 36.9 37.8 37.4 37.1 38.1 38.5 36.5 33.1 42.2 33.4 42.9 36.1 39.1 30.9 40.6
32 0.06974 3.73 177 35.2 44.3 36.8 42.5 39.9 39.2 41.6 37.4 41.6 37.5 43.3 36.3 39.4 39.8 47.5 37.1
33 0.07197 3.67 179 36.4 35.0 34.4 37.0 34.4 36.8 33.9 37.3 37.8 33.7 35.8 35.4 39.8 31.9 36.2 35.5
34 0.07420 3.62 163 31.1 26.9 27.4 31.4 27.8 30.5 24.7 33.5 27.6 30.9 25.2 32.5 28.5 29.9 18.8 32.3
35 0.07644 3.57 189 27.2 33.6 29.0 31.9 28.8 32.4 29.4 31.7 32.0 28.9 30.4 30.6 29.0 32.1 30.8 30.4
36 0.07867 3.52 188 31.9 23.8 27.2 28.6 28.7 26.9 29.1 26.2 24.0 31.3 25.6 30.1 31.1 25.1 23.7 29.4
37 0.08090 3.47 176 26.4 29.5 31.3 24.3 28.6 27.2 25.8 30.1 30.9 24.7 27.9 28.0 30.5 25.4 28.9 27.6
38 0.08314 3.42 187 32.6 29.2 29.0 33.1 28.5 33.6 27.6 34.0 29.4 32.4 32.2 29.5 29.4 32.8 27.6 32.1
39 0.08537 3.38 191 29.1 29.9 28.7 30.4 31.3 27.8 28.2 30.8 30.7 28.2 32.0 27.0 29.7 29.4 31.8 28.7
40 0.08760 3.34 191 28.8 25.8 26.8 27.8 26.7 27.9 24.1 31.0 25.3 29.1 24.9 29.8 27.5 27.0 20.1 29.9
41 0.08984 3.30 200 28.9 30.3 28.9 30.3 28.9 30.1 28.2 31.1 32.5 26.3 29.1 30.0 30.7 28.5 30.7 29.1
42 0.09207 3.26 190 25.5 20.5 23.5 22.2 24.5 21.4 24.3 21.4 20.6 25.0 23.2 22.6 22.3 23.6 22.5 23.0
43 0.09430 3.22 191 21.6 21.7 20.5 22.9 19.5 24.3 21.5 21.8 23.0 20.3 19.2 24.5 23.8 19.7 20.2 22.1
44 0.09654 3.18 208 17.0 22.1 18.6 20.6 18.3 20.7 20.8 18.3 20.5 18.6 19.0 20.2 19.3 19.9 21.1 19.0
45 0.09877 3.15 192 18.1 16.8 18.0 16.8 18.4 16.3 18.3 16.7 16.5 18.5 19.8 15.4 17.1 17.7 19.6 16.8
46 0.10100 3.11 209 12.2 14.8 13.6 13.5 14.1 13.1 11.4 16.1 14.2 12.9 13.0 14.1 15.3 12.0 11.5 14.3
47 0.10324 3.08 203 11.7 9.8 10.7 11.0 10.7 10.9 11.3 10.4 11.0 10.6 10.3 11.3 11.6 10.1 11.0 10.8
48 0.10547 3.05 208 10.0 10.3 9.9 10.3 10.9 9.2 10.1 10.2 10.1 10.1 9.9 10.4 8.5 12.0 9.9 10.2
49 0.10770 3.02 211 8.0 7.9 7.7 8.2 8.7 7.3 8.0 7.9 8.8 7.0 7.9 8.0 7.6 8.3 8.8 7.6
50 0.10993 2.99 220 7.0 7.1 6.3 7.9 7.9 6.1 7.7 6.4 6.0 8.0 7.0 7.1 7.2 6.9 6.5 7.2
51 0.11217 2.96 205 6.9 6.4 6.0 7.3 6.5 6.7 6.3 6.9 6.9 6.4 6.8 6.3 6.7 6.5 6.8 6.6
52 0.11440 2.93 210 5.0 5.8 5.3 5.4 5.1 5.6 4.3 6.4 5.5 5.2 4.5 6.1 6.0 4.6 3.5 5.9
53 0.11663 2.90 232 5.1 4.7 4.8 4.9 4.7 5.1 5.0 4.8 4.8 5.0 4.6 5.2 4.7 5.1 4.6 5.0
54 0.11887 2.87 217 4.2 4.1 4.1 4.3 4.0 4.3 4.4 3.9 4.2 4.1 4.1 4.3 3.9 4.4 4.4 4.1
55 0.12110 2.85 219 3.6 3.4 3.1 3.9 3.7 3.2 3.6 3.3 3.2 3.7 3.5 3.4 3.6 3.3 3.4 3.5
56 0.12333 2.82 177 2.3 2.1 2.1 2.3 2.4 2.0 2.2 2.2 2.2 2.3 2.1 2.3 2.3 2.1 2.0 2.3
57 0.12557 2.80 97 0.6 0.9 0.7 0.8 0.9 0.6 0.7 0.8 0.8 0.7 0.7 0.8 0.7 0.8 0.7 0.8
Totals: 8750 39.0 39.3 38.0 40.4 38.5 39.7 37.9 40.4 39.3 38.9 38.7 39.6 39.4 38.8 37.7 39.6
Amplitudes will be scaled by 3.168 from sqrt(I)
Header Information to Output MTZ File
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
sars rna processed in P6522
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 Unspecified /
Unspecified
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
1.54180
* Number of Columns = 18
* Number of Reflections = 8710
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output mtz file
* Column Labels :
H K L F_sars SIGF_sars DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN
I(+) SIGI(+) I(-) SIGI(-) ISYM
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
* Resolution Range :
0.00051 0.12780 ( 44.227 - 2.797 A )
* Sort Order :
1 2 3 4 5
* Space group = P6522 (number 179)
Number of reflections input = 8750
Number of terms output = 8710
Number of terms rejected = 5
( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Systematic absences
===================
Systematic absences are OMITTED from output file
h k l F sd
0 0 4 3.75 1.84
0 0 5 5.62 2.56
0 0 7 7.64 3.55
0 0 8 10.90 4.12
0 0 9 8.58 3.95
0 0 10 8.84 4.16
0 0 11 9.95 4.46
0 0 13 10.17 4.79
0 0 14 14.69 5.55
0 0 15 17.75 6.04
0 0 16 13.25 5.38
0 0 17 12.95 5.57
0 0 19 11.66 5.40
0 0 20 11.49 5.53
0 0 21 14.15 6.44
0 0 22 12.85 6.13
0 0 23 11.07 5.64
0 0 25 12.49 6.08
0 0 26 13.57 6.51
0 0 27 17.83 7.97
0 0 28 12.76 6.30
0 0 29 16.59 7.69
0 0 31 14.42 7.05
0 0 32 21.40 9.07
0 0 33 17.60 8.23
0 0 34 20.28 8.99
0 0 35 17.91 8.23
0 0 37 26.33 10.00
0 0 38 15.69 7.69
0 0 39 17.03 8.10
0 0 40 12.64 6.39
0 0 41 21.89 9.32
0 0 43 17.56 8.10
0 0 44 19.24 8.40
0 0 45 15.75 7.44
Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lamda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
6879 10.0 17.8 25.5 33.3 39.7 45.4 50.7 55.9 59.8 63.4 2.10 6.87 31.11 0.14 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
1871 24.8 36.0 43.8 49.2 54.1 57.5 60.8 64.7 67.4 69.7 2.83 12.19 66.15 0.69 0.01
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 8745 1033.44 21.94 47.10 39.14 77.80 2.18 35.61 78.27
Minimum F = 1.227
with SD = 0.616
Maximum F = 534.736
with SD = 7.823
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
Average F (d1 d2 d3) + overall average: 79.43 135.58 77.64 77.80
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 26
number B-AX reflections less than 30.0 degrees from dir2 13
number C-AX reflections less than 30.0 degrees from dir3 1308
number overall reflections 8745
TRUNCATE: Normal termination
Times: User: 0.2s System: 0.0s Elapsed: 0:01