Mass: 18.015 Da / Num. of mol.: 39 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS 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.
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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: 2.22 Å3/Da / Density % sol: 44.48 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 9.2 Details: 0.2000M K2HPO4, 20.0000% PEG-3350, No Buffer pH 9.2, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Monochromator: Single crystal Si(111) bent monochromator (horizontal focusing) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97795 Å / Relative weight: 1
Reflection
Resolution: 2.13→48.564 Å / Num. obs: 17765 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 3.94 % / Biso Wilson estimate: 36.717 Å2 / Rmerge(I) obs: 0.073 / Net I/σ(I): 10.88
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.13-2.21
0.564
2.4
7348
1821
1
99.2
2.21-2.29
0.456
2.8
6332
1580
1
99.4
2.29-2.4
0.335
3.9
7362
1831
1
99.7
2.4-2.52
0.281
4.6
6762
1678
1
99.8
2.52-2.68
0.2
6.2
7142
1773
1
99
2.68-2.89
0.131
8.7
7237
1800
1
99.1
2.89-3.18
0.089
12.2
7010
1756
1
99.4
3.18-3.64
0.055
18
7088
1799
1
99.3
3.64-4.57
0.043
23.1
6918
1786
1
99.5
4.57-48.564
0.044
24.6
6901
1940
1
98.2
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0053
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
SHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.13→48.564 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 17.136 / SU ML: 0.191 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.259 / ESU R Free: 0.209 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. 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. 4. ETHYLENE GLYCOL, USED AS A CRYOPROTECTANT IS MODELED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.256
907
5.1 %
RANDOM
Rwork
0.211
-
-
-
obs
0.213
17733
99.37 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
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