Mass: 18.015 Da / Num. of mol.: 294 / 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 THE TARGET SEQUENCE.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.32 Å3/Da / Density % sol: 47.01 % Description: DATA WERE SCALED USING XSCALE WITH FRIEDEL PAIRS KEPT AS SEPARATE WHEN COMPUTING R MERGE, COMPLETENESS AND
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.93 Details: 1.00M lithium chloride, 20.100% polyethylene glycol 6000, 0.1M MES pH 5.93, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Jun 10, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97916 Å / Relative weight: 1
Reflection
Resolution: 2.44→29.793 Å / Num. obs: 74753 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 51.127 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 11.15
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.44-2.53
0.395
2.1
28888
14734
1
97
2.53-2.63
0.321
2.6
27442
13999
1
97
2.63-2.75
0.239
3.4
27953
14243
1
97
2.75-2.89
0.173
4.7
27162
13872
1
97.2
2.89-3.07
0.119
6.5
27931
14264
1
97.3
3.07-3.31
0.077
9.6
28450
14540
1
97.5
3.31-3.64
0.049
14.1
27819
14236
1
97.3
3.64-4.16
0.035
18.7
27842
14265
1
97.2
4.16-5.23
0.026
23.8
28030
14355
1
97.2
5.23-29.793
0.025
25.8
28125
14397
1
96.1
-
Phasing
Phasing
Method: SAD
-
Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELXD
phasing
autoSHARP
phasing
XSCALE
datascaling
BUSTER
refinement
XDS
datareduction
Refinement
Method to determine structure: SAD / Resolution: 2.44→29.793 Å / Cor.coef. Fo:Fc: 0.9343 / Cor.coef. Fo:Fc free: 0.9198 / Occupancy max: 1 / Occupancy min: 0.37 / 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. CHLORIDE (CL) FROM THE CRYSTALLIZATION CONDITION HAS BEEN MODELED IN THE SOLVENT STRUCTURE. 4. NCS RESTRAINTS WERE APPLIED USING BUSTERS LSSR RESTRAINT REPRESENTATION (-AUTONCS). 5. THE REFINEMENT WAS RESTRAINED AGAINST THE SAD PHASES.
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