Resolution: 1.65→29.025 Å / Num. obs: 59026 / % possible obs: 100 % / Redundancy: 3.3 % / Biso Wilson estimate: 17.41 Å2 / Rmerge(I) obs: 0.076 / Rsym value: 0.076 / Net I/σ(I): 7.479
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.65-1.69
3.3
0.512
1.5
14302
4316
0.512
100
1.69-1.74
3.3
0.411
1.8
14079
4231
0.411
100
1.74-1.79
3.3
0.35
2.2
13750
4129
0.35
100
1.79-1.84
3.3
0.297
2.5
13361
4006
0.297
100
1.84-1.91
3.3
0.233
3.2
12921
3873
0.233
100
1.91-1.97
3.3
0.19
3.9
12532
3750
0.19
100
1.97-2.05
3.3
0.152
4.9
12105
3626
0.152
100
2.05-2.13
3.3
0.151
4.7
11602
3499
0.151
100
2.13-2.22
3.4
0.11
6.6
11140
3313
0.11
100
2.22-2.33
3.3
0.104
3.9
10746
3213
0.104
100
2.33-2.46
3.4
0.089
7.8
10314
3072
0.089
100
2.46-2.61
3.4
0.076
9.2
9697
2885
0.076
100
2.61-2.79
3.4
0.067
10.5
9153
2725
0.067
100
2.79-3.01
3.4
0.057
12.1
8443
2514
0.057
100
3.01-3.3
3.4
0.048
13.8
7911
2355
0.048
100
3.3-3.69
3.4
0.041
15.9
7107
2117
0.041
100
3.69-4.26
3.3
0.04
15.5
6259
1874
0.04
100
4.26-5.22
3.3
0.039
15.5
5305
1593
0.039
99.9
5.22-7.38
3.3
0.045
14.2
4066
1242
0.045
99.8
7.38-29.03
3.1
0.047
12.6
2125
693
0.047
97.9
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0053
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
SCALA
3.2.5
datascaling
PDB_EXTRACT
3.006
dataextraction
MOSFLM
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.65→29.025 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.954 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 3.7 / SU ML: 0.056 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.087 / ESU R Free: 0.087 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...Details: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3.A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.187
2985
5.1 %
RANDOM
Rwork
0.154
-
-
-
obs
0.156
59024
99.94 %
-
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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