Redundancy: 9.5 % / Av σ(I) over netI: 80.73 / Number: 88255 / Rmerge(I) obs: 0.072 / Χ2: 1.26 / D res high: 2.35 Å / D res low: 50 Å / Num. obs: 9277 / % possible obs: 99.2
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.06
50
96.5
1
0.056
2.291
9.4
4.02
5.06
98.8
1
0.063
2.288
9.8
3.51
4.02
99.8
1
0.073
2.037
10.2
3.19
3.51
100
1
0.073
1.491
10.1
2.96
3.19
100
1
0.088
1.152
10
2.79
2.96
100
1
0.118
0.809
9.9
2.65
2.79
100
1
0.157
0.694
9.8
2.53
2.65
99.9
1
0.202
0.584
9.5
2.43
2.53
99.5
1
0.256
0.476
8.9
2.35
2.43
97.4
1
0.323
0.476
7.6
Reflection
Resolution: 1.75→50 Å / Num. obs: 12003 / % possible obs: 99.1 % / Redundancy: 38.6 % / Rmerge(I) obs: 0.061 / Χ2: 1.3 / Net I/σ(I): 80.733
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.75-1.81
23.5
0.464
1146
0.44
98
1.81-1.89
37.2
0.356
1173
0.491
99.7
1.89-1.97
42.2
0.247
1192
0.641
99.7
1.97-2.07
42.8
0.168
1178
0.784
99.7
2.07-2.2
42.9
0.122
1191
0.991
99.9
2.2-2.38
42.7
0.094
1208
1.285
100
2.38-2.61
42.4
0.077
1200
1.492
100
2.61-2.99
41.9
0.071
1221
1.966
100
2.99-3.77
39.1
0.059
1234
2.527
99.9
3.77-50
31.3
0.044
1260
2.091
94.8
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SHARP
phasing
DM
phasing
PHENIX
refinement
PDB_EXTRACT
3.006
dataextraction
ADSC
Quantum
datacollection
Refinement
Method to determine structure: MAD / Resolution: 1.75→39.07 Å / Occupancy max: 1 / Occupancy min: 0.14 / FOM work R set: 0.825 / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 0.18 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.259
1221
10.3 %
random
Rwork
0.224
-
-
-
all
0.999
-
-
-
obs
0.227
11854
98.2 %
-
Solvent computation
Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 80 Å2 / ksol: 0.362 e/Å3
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