Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5417 Å / Relative weight: 1
Reflection
Resolution: 2.4→18.7 Å / Num. obs: 18069 / % possible obs: 98.4 % / Observed criterion σ(I): -3 / Redundancy: 10.5 % / Biso Wilson estimate: 43.641 Å2 / Rmerge(I) obs: 0.097 / Χ2: 0.932 / Net I/σ(I): 18.17
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.4-2.5
0.562
3.94
18978
1989
1
94.8
2.5-2.6
0.439
5.43
18912
1764
1
98.8
2.6-2.7
0.335
6.95
16526
1528
1
99.3
2.7-2.8
0.291
7.91
14218
1317
1
99.2
2.8-2.9
0.225
9.85
12578
1157
1
99.4
2.9-3
0.193
11.4
10600
982
1
99.9
3-3.3
0.131
15.52
25109
2317
1
99.5
3.3-3.5
0.101
19.33
12331
1141
1
99.3
3.5-4
0.082
27.31
20506
1910
1
97.9
4-5
0.051
37.8
19790
1928
1
98.9
5-6
0.052
39.24
8944
869
1
99.9
6-10
0.046
41.44
9472
940
1
99.8
10-18.7
0.039
49.11
2125
227
1
83.5
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
REFMAC
5
refinement
PDB_EXTRACT
3.15
dataextraction
CrystalClear
datacollection
XDS
datareduction
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.35→18.73 Å / Cor.coef. Fo:Fc: 0.913 / Cor.coef. Fo:Fc free: 0.857 / WRfactor Rfree: 0.253 / WRfactor Rwork: 0.2133 / FOM work R set: 0.7675 / SU B: 9.436 / SU ML: 0.23 / SU R Cruickshank DPI: 0.594 / SU Rfree: 0.3129 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.594 / ESU R Free: 0.313 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2862
876
4.8 %
RANDOM
Rwork
0.2383
-
-
-
obs
0.2406
17190
94.59 %
-
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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