Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.88→39.57 Å / Num. obs: 19160 / % possible obs: 93.2 % / Redundancy: 4.84 % / Biso Wilson estimate: 32.69 Å2 / Rmerge(I) obs: 0.049 / Net I/σ(I): 17.76 / Num. measured all: 119049
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. possible
Num. unique obs
Net I/σ(I) obs
% possible all
1.88-1.93
3.29
0.787
1231
952
1.26
77.3
1.93-1.98
3.34
0.664
1382
1112
1.6
80.5
1.98-2.03
3.85
0.519
1291
1075
2.26
83.3
2.03-2.08
4.08
0.443
1148
991
3.11
86.3
2.08-2.14
4.08
0.376
1239
1083
3.89
87.4
2.14-2.2
4.22
0.299
1112
1006
4.9
90.5
2.2-2.27
4.21
0.277
1168
1078
5.88
92.3
2.27-2.34
4.29
0.243
1005
966
6.06
96.1
2.34-2.42
4.5
0.187
1030
999
7.89
97
2.42-2.52
5.21
0.157
1106
1070
9.81
96.7
2.52-2.63
5.51
0.118
1039
1032
12.75
99.3
2.63-2.76
5.92
0.097
1029
1027
16.63
99.8
2.76-2.91
6.06
0.075
963
960
21.32
99.7
2.91-3.1
5.59
0.06
973
970
26.33
99.7
3.1-3.35
6.23
0.045
979
978
35.4
99.9
3.35-3.7
6.18
0.038
960
960
43.01
100
3.7-4.26
5.83
0.036
970
969
46.5
99.9
4.26-5.44
5.84
0.03
974
971
49.58
99.7
5.44-39.57
5.57
0.026
969
961
48.59
99.2
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PHENIX
dev_989
refinement
PDB_EXTRACT
3.27
dataextraction
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: inhouse model Resolution: 1.88→36.575 Å / FOM work R set: 0.7637 / SU ML: 0.3 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 29.5 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2739
981
5.12 %
RANDOM
Rwork
0.2152
18171
-
-
obs
0.2181
19152
93.32 %
-
Solvent computation
Shrinkage radii: 0.98 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 26.579 Å2 / ksol: 0.319 e/Å3
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