Mass: 18.015 Da / Num. of mol.: 385 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THE CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 35-493 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: 2.36 Å3/Da / Density % sol: 47.87 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 9.5 Details: 40.0% polyethylene glycol 600, 0.1M CHES pH 9.5, Additive: 0.005 M maltotriose, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.88→46.545 Å / Num. obs: 77723 / % possible obs: 98.2 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 21.034 Å2 / Rmerge(I) obs: 0.103 / Net I/σ(I): 9.61
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.88-1.95
0.746
1.9
28354
7665
93.5
1.95-2.03
0.52
2.8
30169
7846
98.1
2.03-2.12
0.364
3.8
28965
7548
98.3
2.12-2.23
0.283
4.8
29132
7583
98.2
2.23-2.37
0.229
5.8
29866
7784
98.6
2.37-2.55
0.179
7.3
29375
7665
98.6
2.55-2.81
0.131
9.5
30416
7959
99
2.81-3.21
0.084
13.8
29569
7764
99.1
3.21-4.04
0.054
20.6
29606
7852
99.2
4.04
0.044
24.7
30062
8026
99.1
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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
REFMAC
5.6.0116
refinement
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.88→46.545 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.934 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 6.804 / SU ML: 0.096 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.027 / Stereochemistry target values: MAXIMUM LIKELIHOOD 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 TO ACCOUNT 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. POLYETHYENE GLYCOL 600 FRAGMENTS (PEG) FROM THE CRYSTALLIZATION CONDITION AND 1,2-ETHANEDIOL (EDO) FROM THE CRYOPROTECTANT SOLUTION HAVE BEEN MODELED INTO THE STRUCTURE. 6. THE DIFFRACTION DATA SHOW PSEUDO-MEROHEDERAL TWINNING WITH TWIN LAW "H,-K, -L". THE REFINED TWIN FRACTION WAS 0.40. 7. THE R-FREE TEST SET REFLECTIONS WERE CHOSEN IN THIN SHELLS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2073
4017
5.2 %
THIN SHELL
Rwork
0.1732
-
-
-
obs
0.175
77691
97.9 %
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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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