Mass: 18.015 Da / Num. of mol.: 511 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT (RESIDUES 26-330) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 26-330) 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: 47.94 % Description: THE STATISTICS REPORTED IN REMARK 200 WERE COMPUTED WITH XSCALE WITH FRIEDEL PAIRS KEPT SEPARATE.
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.3 Details: 0.2000M CaAcetate, 20.0000% PEG-3350, No Buffer pH 7.3, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.7→28.421 Å / Num. obs: 63151 / % possible obs: 78.3 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 12.066 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 9.07
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.7-1.76
0.37
2.2
12601
10464
76.6
1.76-1.83
0.285
2.8
13176
10917
78.8
1.83-1.91
0.232
3.3
12695
10486
78.7
1.91-2.02
0.147
4.7
14215
11787
78.5
2.02-2.14
0.108
6.1
12693
10461
78.8
2.14-2.31
0.099
7
13291
11039
77.7
2.31-2.54
0.069
8.9
13138
10780
79.1
2.54-2.9
0.047
12.2
13199
10761
78.9
2.9-3.66
0.031
18
13513
11004
78.5
3.66-28.421
0.021
25.4
13342
10767
77.4
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0053
refinement
PHENIX
refinement
SOLVE
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
Refinement
Method to determine structure: MAD / Resolution: 1.7→28.421 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.938 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 1.662 / SU ML: 0.053 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.02 / ESU R Free: 0.02 / Stereochemistry target values: MAXIMUM LIKELIHOOD 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 ...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 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. ETHYLENE GLYCOL (EDO) FROM THE CRYOPROTECTION SOLUTION IS MODELED. 4. A CALCIUM ION HAS BEEN MODELED IN EACH MONOMER BASED ON ELECTRON DENSITY SUPPORT AND ITS PRESENCE IN THE CRYSTALLIZATION SOLUTION. 5. TWIN REFINEMENT WAS CARRIED ON WITH THE TWIN OPERATOR "L, -K, H". THE TWIN FRACTION REFINED TO 0.4804.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.179
3391
5.4 %
THIN SHELL
Rwork
0.145
-
-
-
obs
0.147
63124
89.92 %
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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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