Monochromator: A Si(111) double crystal monochromator / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.972
1
2
0.9791
1
3
0.9798
1
Reflection
Resolution: 1.15→50 Å / Num. obs: 57849 / % possible obs: 96.3 % / Observed criterion σ(I): -3 / Redundancy: 3 % / Biso Wilson estimate: 16.887 Å2 / Rmerge(I) obs: 0.044 / Χ2: 1.028 / Net I/σ(I): 12.84
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Highest resolution (Å)
Rmerge F obs
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. possible
Num. unique obs
Rrim(I) all
% possible all
1.15-1.25
0.574
0.376
2.99
51075
23113
19732
0.467
85.4
1.25-1.4
0.3
0.208
5.87
70496
23475
23357
0.254
99.5
1.4-1.6
0.125
0.101
10.92
59498
19152
19087
0.123
99.7
1.6-1.95
0.057
0.056
17.52
55382
17410
17313
0.067
99.4
1.95-2.5
0.031
0.038
25.8
36374
11347
11250
0.046
99.1
2.5-3.1
0.028
0.035
27.49
14694
4912
4831
0.043
98.4
3.1-4.1
0.024
0.033
31.9
9942
3067
3032
0.04
98.9
4.1-6
0.025
0.033
28.81
4614
1604
1564
0.04
97.5
6-8
0.027
0.04
30.21
1438
446
443
0.047
99.3
8-12
0.027
0.043
30.34
762
236
233
0.051
98.7
12
0.031
0.044
28.59
290
103
96
0.053
93.2
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
REFMAC
5.8.0071
refinement
PDB_EXTRACT
3.14
dataextraction
XDS
datascaling
XDS
datareduction
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.4→37.98 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.953 / SU B: 1.804 / SU ML: 0.036 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.063 / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1903
2665
5.1 %
RANDOM
Rwork
0.1489
-
-
-
obs
0.151
52380
92.81 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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