Resolution: 2.71→29.761 Å / Num. obs: 37210 / % possible obs: 99.9 % / Redundancy: 7.3 % / Biso Wilson estimate: 67.24 Å2 / Rmerge(I) obs: 0.171 / Rsym value: 0.171 / Net I/σ(I): 3.7
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
2.71-2.78
7.4
1.555
0.4
20159
2725
1.555
100
2.78-2.86
7.4
1.162
0.6
19548
2632
1.162
100
2.86-2.94
7.4
0.895
0.8
19045
2558
0.895
100
2.94-3.03
7.4
0.732
0.9
18477
2486
0.732
100
3.03-3.13
7.4
0.521
1.4
18006
2432
0.521
100
3.13-3.24
7.4
0.408
1.7
17345
2337
0.408
100
3.24-3.36
7.4
0.318
2.3
16803
2268
0.318
100
3.36-3.5
7.4
0.23
3
16172
2196
0.23
100
3.5-3.65
7.4
0.183
3.7
15369
2089
0.183
100
3.65-3.83
7.3
0.149
4.6
14717
2011
0.149
100
3.83-4.04
7.3
0.134
5
13993
1928
0.134
100
4.04-4.28
7.2
0.118
5.3
12999
1812
0.118
100
4.28-4.58
7.1
0.106
6
12353
1733
0.106
100
4.58-4.95
7.1
0.096
6.7
11380
1598
0.096
100
4.95-5.42
7.2
0.086
7.3
10710
1490
0.086
100
5.42-6.06
7.1
0.085
7.5
9694
1366
0.085
100
6.06-7
7
0.086
7.2
8517
1210
0.086
100
7-8.57
6.9
0.074
7.7
7133
1040
0.074
100
8.57-12.12
6.6
0.067
7.2
5533
833
0.067
100
12.12-29.761
5.9
0.075
5.5
2750
466
0.075
93.5
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
refinement
PHENIX
refinement
SOLVE
phasing
MolProbity
3beta29
modelbuilding
SCALA
datascaling
PDB_EXTRACT
3
dataextraction
MAR345
CCD
datacollection
MOSFLM
datareduction
Refinement
Method to determine structure: MAD / Resolution: 2.71→29.761 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.935 / SU B: 15.515 / SU ML: 0.147 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.288 / ESU R Free: 0.216 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. 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. 3. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 4. PEG 400 (2PE) FRAGMENTS, ETHYLENE GLYCOL (EDO) AND SULFATE IONS ARE MODELED BASED ON CRYSTALLIZATION/CRYO CONDITIONS. 5. THE TWO PHOSPHATES MODELED IN THE ACTIVE SITE ARE LIKELY PART OF MONONUCLEOTIDE FMN (BY SIMILARITY TO 2GJN). HOWEVER, THE DENSITY FOR FULL FMN IS TOO WEAK TO ALLOW RELIABLE REFINEMENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.211
1854
5 %
RANDOM
Rwork
0.189
-
-
-
obs
0.19
37145
99.88 %
-
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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