Mass: 18.015 Da / Num. of mol.: 786 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT (RESIDUES 22-326) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 22-326) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY 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: 2.1 Å3/Da / Density % sol: 41.3 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 15.000000000% Glycerol, 0.170000000M NaOAc, 25.500000000% PEG-4000, 0.1M TRIS pH 8.5, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K
Monochromator: Double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97925 Å / Relative weight: 1
Reflection
Resolution: 1.72→48.87 Å / Num. obs: 63712 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 6.96 % / Biso Wilson estimate: 16.41 Å2 / Rmerge(I) obs: 0.125 / Net I/σ(I): 11.06
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.72-1.78
0.797
2.2
39257
6138
100
1.78-1.85
0.623
2.9
41251
6185
100
1.85-1.94
0.446
4.1
45460
6720
100
1.94-2.04
0.322
5.7
42110
6124
100
2.04-2.17
0.231
7.8
44819
6416
100
2.17-2.33
0.178
10
43129
6070
100
2.33-2.57
0.155
11.6
47040
6510
100
2.57-2.94
0.118
15.1
46417
6342
100
2.94-3.7
0.072
22.3
46855
6446
100
3.7-48.87
0.057
27.4
46787
6761
99.8
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
SHELX
phasing
REFMAC
5.5.0110
refinement
XSCALE
datascaling
PDB_EXTRACT
3.1
dataextraction
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.72→48.87 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.952 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 3.676 / SU ML: 0.061 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.092 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 SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. GLYCEROL (GOL) AND CHLORIDE (CL) MODELED ARE PRESENT IN CRYSTALLIZATION/CRYO CONDITIONS. 6. ACTIVE SITE RESIDUE CYS203 IS COVALENTLY MODIFIED. IT IS MODELED AS S-ACETONYLCYSTEINE (CSA) BASED ON DENSITY AND INTERACTION ENVIROMENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1712
2823
4.4 %
RANDOM
Rwork
0.141
-
-
-
obs
0.1424
63635
99.98 %
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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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