AUTHORS STATE THAT SIZE EXCLUSION CHROMATOGRAPHY WITH STATIC LIGHT SCATTERING SUPPORTS THE ASSIGNMENT OF A TETRAMER AS A SIGNIFICANT OLIGOMERIZATION STATE.
Mass: 18.015 Da / Num. of mol.: 886 / 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.
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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: 2.51 Å3/Da / Density % sol: 51.05 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.51 Details: 32.5% 2-methyl-2,4-pentanediol, 0.1M TRIS pH 7.51, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.85→29.566 Å / Num. obs: 101930 / % possible obs: 98.5 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 21.313 Å2 / Rmerge(I) obs: 0.079 / Net I/σ(I): 8.78
Reflection shell
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.85-1.92
0.674
1.4
38278
20067
96.5
1.92-1.99
0.539
1.8
34157
17836
99
1.99-2.08
0.374
2.5
37481
19500
99.1
2.08-2.19
0.276
3.4
37966
19741
99.2
2.19-2.33
0.208
4.6
38524
19993
99.1
2.33-2.51
0.151
6
37986
19638
99.2
2.51-2.76
0.113
7.8
37738
19477
99.3
2.76-3.16
0.071
11.6
38190
19646
99.2
3.16-3.98
0.036
20
38129
19399
98
3.98
0.024
28.9
38240
19078
96.1
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.4.0069
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.004
dataextraction
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.85→29.566 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.746 / SU ML: 0.083 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.122 / ESU R Free: 0.115 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES 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 ...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). ETHYLENE GLYCOL (EDO) MOLECULES FROM CRYO SOLUTION WERE MODELED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.196
5094
5 %
RANDOM
Rwork
0.162
-
-
-
obs
0.164
101886
99.48 %
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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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