Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 2.03→50 Å / Num. obs: 22793 / % possible obs: 99.2 % / Redundancy: 11.7 % / Rmerge(I) obs: 0.143 / Χ2: 6.753 / Net I/av σ(I): 44.316 / Net I/σ(I): 12.4 / Num. measured all: 266426
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.03-2.07
4.9
0.659
1000
3.649
91.3
2.07-2.1
5.7
0.609
1075
3.185
94.5
2.1-2.14
6.4
0.591
1110
2.814
98.2
2.14-2.19
7.2
0.513
1108
4.958
99.7
2.19-2.23
8.4
0.442
1147
3.753
100
2.23-2.29
9.8
0.443
1122
5.711
100
2.29-2.34
12.4
0.423
1130
4.906
100
2.34-2.41
13.8
0.402
1140
7.767
100
2.41-2.48
14
0.344
1127
6.614
100
2.48-2.56
14.1
0.323
1145
8.409
100
2.56-2.65
14.3
0.295
1131
7.152
100
2.65-2.76
14.3
0.257
1128
8.828
100
2.76-2.88
14.2
0.222
1162
6.469
100
2.88-3.03
14.1
0.186
1134
7.98
100
3.03-3.22
13.9
0.146
1145
5.846
100
3.22-3.47
13.7
0.121
1167
5.002
100
3.47-3.82
13.5
0.105
1160
6.228
100
3.82-4.37
13
0.093
1181
6.731
100
4.37-5.51
12.3
0.091
1196
8.264
99.9
5.51-50
12
0.085
1285
11.27
99.8
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
REFMAC
5.8.0073
refinement
PDB_EXTRACT
3.15
dataextraction
HKL-2000
datareduction
ARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.03→47.7 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.932 / WRfactor Rfree: 0.2231 / WRfactor Rwork: 0.1819 / FOM work R set: 0.8588 / SU B: 7.993 / SU ML: 0.115 / SU R Cruickshank DPI: 0.2001 / SU Rfree: 0.17 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.2 / ESU R Free: 0.17 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.227
1167
5.2 %
RANDOM
Rwork
0.1848
-
-
-
obs
0.1869
21471
98.35 %
-
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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