Mass: 18.015 Da / Num. of mol.: 697 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THE CONSTRUCT (24-261) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THE CONSTRUCT (24-261) 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: 2.68 Å3/Da / Density % sol: 54.16 %
Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97951 Å / Relative weight: 1
Reflection
Resolution: 1.5→29.212 Å / Num. obs: 91355 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 3.796 % / Biso Wilson estimate: 18.883 Å2 / Rmerge F obs: 0.999 / Rmerge(I) obs: 0.059 / Rrim(I) all: 0.069 / Net I/σ(I): 12.12 / Num. measured all: 662500
Reflection shell
Resolution (Å)
Rmerge F obs
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. possible
Num. unique obs
Rrim(I) all
Diffraction-ID
% possible all
1.5-1.55
0.585
0.8
1.8
59447
16354
16232
0.936
1
99.3
1.55-1.62
0.732
0.6
2.4
74169
19687
19670
0.7
99.9
1.62-1.69
0.844
0.423
3.4
62723
16577
16559
0.493
99.9
1.69-1.78
0.924
0.275
5
66897
17603
17592
0.321
99.9
1.78-1.89
0.971
0.173
7.4
65562
17177
17164
0.201
99.9
1.89-2.04
0.988
0.105
11.6
68556
17939
17922
0.122
99.9
2.04-2.24
0.993
0.072
16
64911
16999
16982
0.083
99.9
2.24-2.56
0.996
0.058
19.3
66438
17336
17302
0.067
99.8
2.56-3.23
0.997
0.044
24.2
67811
17687
17636
0.051
99.7
3.23-29.212
0.998
0.034
30.1
65986
17556
17463
0.04
99.5
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XDS
datareduction
XSCALE
November3, 2014BUILT=20141118
datascaling
BUSTER
2.10.2
refinement
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.5→29.212 Å / Cor.coef. Fo:Fc: 0.9645 / Cor.coef. Fo:Fc free: 0.9585 / Occupancy max: 1 / Occupancy min: 0.19 / 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. THE SAD PHASES WERE USED AS RESTRAINTS DURING REFINEMENT. 3. CAPS (CXS), CL, SO4 AND EDO MODELED WERE PRESENT IN PROTEIN/CRYSTALLIZATION CONDITIONS.
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