Resolution: 1.8→28.202 Å / Num. obs: 24327 / % possible obs: 97.7 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 22.035 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 10.16
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.8-1.86
0.605
1.5
7837
4184
1
95.8
1.86-1.94
0.433
2
9446
4952
1
99
1.94-2.03
0.301
2.9
8990
4718
1
99.1
2.03-2.13
0.21
4.2
8274
4330
1
98.9
2.13-2.27
0.137
6.2
9147
4784
1
98.4
2.27-2.44
0.102
7.9
8558
4460
1
98.6
2.44-2.69
0.081
9.8
8956
4661
1
98.1
2.69-3.07
0.057
13.6
8642
4491
1
97.7
3.07-3.87
0.03
22.7
8609
4484
1
96
3.87-28.2
0.021
31.4
8702
4483
1
95.1
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XSCALE
January30, 2009
datascaling
REFMAC
5.7.0032
refinement
XDS
datareduction
SHELXD
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.78→28.202 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.93 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 4.006 / SU ML: 0.067 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.027 / ESU R Free: 0.027 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. 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 ...Details: 1. 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. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 3. MAGNESIUM (MG), CHLORIDE (CL), AND POLYETHYLENE GLYCOL 200 FRAGMENTS (PG4 AND PGE) FROM THE CRYSTALLIZATION/CRYO CONDITIONS ARE MODELED INTO THE STRUCTURE. 4. THE DIFFRACTION DATA ARE PSEUDO-MEROHEDRALLY TWINNED WITH TWIN LAW (-H, L, K). THE REFINED TWIN FRACTION WAS 0.30. 6. REFLECTIONS FOR THE FREE-R SET WERE SELECTED BY RANDOM EXPANDED BY THE TWIN LAW. 7. NCS RESTRAINTS WERE APPLIED USING REFMAC'S LOCAL NCS OPT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
1230
5.1 %
RANDOM
Rwork
0.1935
-
-
-
obs
0.1956
24325
96.09 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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