Mass: 18.015 Da / Num. of mol.: 410 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT (RESIDUES 28-283) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 28-283) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
-
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: 2.6 Å3/Da / Density % sol: 52.77 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.57 Details: 19.5000% polyethylene glycol 3000, 0.1M citric acid pH 5.57, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.44→28.355 Å / Num. obs: 47272 / % possible obs: 76.7 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 17.141 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 10.02
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.44-1.49
0.49
1.8
18658
8307
1
79
1.49-1.55
0.374
2.3
20090
8773
1
81.2
1.55-1.62
0.292
3.1
20179
8668
1
80.4
1.62-1.71
0.205
4.3
21311
9049
1
79.6
1.71-1.81
0.155
5.7
18895
7890
1
78.7
1.81-1.95
0.102
8.5
20599
8458
1
77.4
1.95-2.15
0.068
12.4
20734
8316
1
75.8
2.15-2.46
0.053
16.6
20319
7984
1
73.9
2.46-3.1
0.04
21.2
20371
7744
1
71.7
3.1-28.355
0.03
28.2
20470
7549
1
69.7
-
Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
refinement
PHENIX
refinement
SOLVE
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
Refinement
Method to determine structure: MAD / Resolution: 1.44→28.355 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.967 / Occupancy max: 1 / Occupancy min: 0.22 / SU B: 2.072 / SU ML: 0.041 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.063 / ESU R Free: 0.068 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. A CITRATE (CIT) MOLECULE IS MODELLED FROM CRYSTALLIZATION CONDITIONS, AND PEG-3000 FRAGMENT FROM CRYSTALLIZATION OR PEG-400 FRAGMENT FROM CRYO CONDITIONS (PEG AND PGE) ARE MODELED. 5. THE NOMINAL RESOLUTION IS 1.55 A WITH 9570 OBSERVED REFLECTIONS BETWEEN 1.55-1.44 A (87.7% COMPLETE FOR THIS SHELL) INCLUDED IN THE REFINEMENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.185
2401
5.1 %
RANDOM
Rwork
0.149
-
-
-
obs
0.151
47252
84.51 %
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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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