Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.99→40.93 Å / Num. obs: 22364 / % possible obs: 98 % / Redundancy: 3.29 % / Biso Wilson estimate: 27.91 Å2 / Rmerge(I) obs: 0.161 / Net I/σ(I): 4.69 / Num. measured all: 131660
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. possible
Num. unique obs
Net I/σ(I) obs
% possible all
1.99-2.04
3.39
0.781
1326
1286
1.06
97
2.04-2.08
3.38
0.754
1206
1178
1.15
97.7
2.08-2.13
3.33
0.683
1372
1332
1.34
97.1
2.13-2.18
3.28
0.66
1269
1238
1.45
97.6
2.18-2.23
3.12
0.576
1161
1137
1.73
97.9
2.23-2.29
3.2
0.557
1251
1216
1.96
97.2
2.29-2.36
3.4
0.54
1293
1259
2.23
97.4
2.36-2.43
3.43
0.499
1160
1133
2.4
97.7
2.43-2.51
3.34
0.469
1165
1138
2.65
97.7
2.51-2.6
3.3
0.387
1171
1146
3.18
97.9
2.6-2.71
3.29
0.333
1192
1174
3.56
98.5
2.71-2.84
3.13
0.269
1189
1170
4.22
98.4
2.84-2.99
3.17
0.217
1145
1128
5.11
98.5
2.99-3.18
3.45
0.178
1168
1154
6.83
98.8
3.18-3.44
3.37
0.124
1175
1156
8.36
98.4
3.44-3.8
3.33
0.096
1163
1151
9.76
99
3.8-4.36
3.01
0.082
1133
1120
10.25
98.9
4.36-5.51
3.4
0.067
1143
1128
12.05
98.7
5.51-40.93
3.09
0.058
1148
1120
11.84
97.6
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PHENIX
1.20.1_4487
refinement
PDB_EXTRACT
3.27
dataextraction
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: inhouse model Resolution: 2→39.47 Å / SU ML: 0.33 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 32.75 / Stereochemistry target values: ML Details: 3 molecules per a.u., one of which is apo chloride ion in binding site
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.273
1123
5.1 %
RANDOM
Rwork
0.227
20887
-
-
obs
0.2295
22010
97.9 %
-
Solvent computation
Shrinkage radii: 0.6 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL