Mass: 18.015 Da / Num. of mol.: 356 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 25-384 OF THE TARGET SEQUENCE.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 1.95 Å3/Da / Density % sol: 36.76 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 30.00% polyethylene glycol 4000, 0.20M magnesium chloride, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.5→27.054 Å / Num. obs: 50531 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 21.616 Å2 / Rmerge(I) obs: 0.034 / Net I/σ(I): 17.52
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.5-1.55
0.638
2
32617
8811
1
99.5
1.55-1.62
0.444
2.9
39942
10615
1
99.9
1.62-1.69
0.31
4.2
33864
8962
1
99.9
1.69-1.78
0.204
6.2
36360
9564
1
99.9
1.78-1.89
0.123
9.9
35426
9318
1
99.9
1.89-2.04
0.073
16.2
37103
9742
1
99.9
2.04-2.24
0.05
23.2
34826
9240
1
99.9
2.24-2.56
0.039
28.9
34998
9326
1
99.8
2.56-3.23
0.029
37.2
35438
9583
1
99.7
3.23-27.054
0.02
44.6
34980
9442
1
98.6
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XSCALE
December6, 2010
datascaling
BUSTER-TNT
2.8.0
refinement
XDS
datareduction
SHELXD
phasing
BUSTER
2.8.0
refinement
Refinement
Method to determine structure: MAD / Resolution: 1.5→27.054 Å / Cor.coef. Fo:Fc: 0.9654 / Cor.coef. Fo:Fc free: 0.9602 / Occupancy max: 1 / Occupancy min: 0.25 / Cross valid method: THROUGHOUT / σ(F): 0 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) AND SODIUM (NA) FROM THE CRYSTALLIZATION AND PURIFICATIONS SOLUTIONS RESPECTIVELY HAVE BEEN MODELED INTO THE STRUCTURE. 4. AN UNNOWN LIGAND (UNL) HAS BEEN MODELED INTO THE PUTATIVE ACTIVE SITE. 5. THE REFINEMENT WAS RESTRAINED AGAINST THE MAD PHASES.
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