Redundancy: 9.5 % / Av σ(I) over netI: 30.36 / Number: 122778 / Rmerge(I) obs: 0.082 / Χ2: 2.33 / D res high: 3 Å / D res low: 50 Å / Num. obs: 12949 / % possible obs: 98.2
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
6.46
50
97
1
0.068
7.972
7.7
5.13
6.46
100
1
0.071
4.112
9.9
4.48
5.13
99.7
1
0.07
2.999
10.3
4.07
4.48
99.9
1
0.072
2.076
10.5
3.78
4.07
100
1
0.094
1.51
10.8
3.56
3.78
100
1
0.126
1.445
9.8
3.38
3.56
100
1
0.161
1.036
10.9
3.23
3.38
100
1
0.221
0.883
10.1
3.11
3.23
98.7
1
0.3
0.743
8.3
3
3.11
86.6
1
0.322
0.774
6.2
Reflection
Resolution: 2.85→50 Å / Num. obs: 13204 / % possible obs: 88.5 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.052 / Χ2: 1.033 / Net I/σ(I): 30.364
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.85-2.95
5.6
0.316
968
0.864
66.4
2.95-3.07
5.8
0.233
1234
0.926
83.7
3.07-3.21
5.8
0.171
1318
1.026
90.8
3.21-3.38
5.7
0.107
1396
1.186
94.3
3.38-3.59
5.8
0.075
1375
1.15
93.9
3.59-3.87
5.7
0.063
1400
1.021
93.8
3.87-4.26
5.7
0.052
1377
0.985
93.5
4.26-4.87
5.8
0.044
1400
1.109
92.4
4.87-6.14
5.8
0.041
1358
1.062
90.2
6.14-50
5.6
0.043
1378
0.931
85.5
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
RESOLVE
phasing
PHENIX
refinement
PDB_EXTRACT
3.005
dataextraction
Refinement
Method to determine structure: MAD / Resolution: 2.852→28.409 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.74 / σ(F): 0.16 / Stereochemistry target values: MLHL
Rfactor
Num. reflection
% reflection
Rfree
0.294
637
5.03 %
Rwork
0.279
-
-
obs
0.28
12653
85.07 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 91.358 Å2 / ksol: 0.298 e/Å3
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