Mass: 18.015 Da / Num. of mol.: 501 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT (40-250) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THE CONSTRUCT (40-250) 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: 2.36 Å3/Da / Density % sol: 47.84 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.20M ammonium sulfate, 30.00% polyethylene glycol 4000, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Monochromator: Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979122 Å / Relative weight: 1
Reflection
Resolution: 1.55→38.5 Å / Num. all: 62880 / Num. obs: 62880 / % possible obs: 99.9 % / Redundancy: 3.3 % / Biso Wilson estimate: 17.88 Å2 / Rsym value: 0.082 / Net I/σ(I): 8
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.55-1.63
3.3
0.553
2.2
30171
9124
0.553
100
1.63-1.73
3.3
0.367
3.1
28521
8625
0.367
100
1.73-1.85
3.3
0.222
4.6
26826
8095
0.222
100
1.85-2
3.3
0.136
6.9
25142
7597
0.136
100
2-2.19
3.3
0.094
9.3
23035
6970
0.094
100
2.19-2.45
3.3
0.081
10.8
20941
6335
0.081
99.9
2.45-2.83
3.3
0.078
12.1
18257
5596
0.078
99.8
2.83-3.47
3.2
0.067
14.5
14974
4727
0.067
99.9
3.47-4.9
3.1
0.056
16.4
11703
3723
0.056
99.9
4.9-38.519
3.4
0.06
16.3
7006
2088
0.06
99.3
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
SCALA
3.3.20
datascaling
BUSTER-TNT
2.10.0
refinement
MOSFLM
datareduction
SHELXD
phasing
BUSTER
2.10.0
refinement
Refinement
Method to determine structure: SAD / Resolution: 1.55→38.52 Å / Cor.coef. Fo:Fc: 0.9487 / Cor.coef. Fo:Fc free: 0.9383 / Occupancy max: 1 / Occupancy min: 0.3 / 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. NCS RESTRAINTS WERE APPLIED USING BUSTER'S LSSR RESTRAINT REPRESENTATION (-AUTONCS). 4. SO4 MOLECULES MODELED ARE PRESENT IN CRYSTALLIZATION CONDITIONS.
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