Mass: 18.015 Da / Num. of mol.: 111 / 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: 2.36 Å3/Da / Density % sol: 47.94 % Description: DATA WERE SCALED USING XSCALE WITH FRIEDEL PAIRS KEPT AS SEPARATE WHEN COMPUTING R-SYM, COMPLETENESS AND .
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5 Details: 0.2000M (NH4)2HCitrate, 20.0000% PEG-3350, No Buffer pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.6→28.904 Å / Num. obs: 19510 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 6.94 % / Biso Wilson estimate: 20.689 Å2 / Rmerge(I) obs: 0.063 / Net I/σ(I): 13.65
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.6-1.66
1.036
1.45
13683
3655
1
98
1.66-1.72
0.771
1.92
12033
3187
1
99.3
1.72-1.8
0.546
2.7
13852
3656
1
99.6
1.8-1.9
0.324
4.4
14116
3715
1
99.8
1.9-2.02
0.198
7
13582
3566
1
99.9
2.02-2.17
0.125
10.6
12966
3391
1
99.9
2.17-2.39
0.088
14.4
13879
3621
1
100
2.39-2.73
0.064
19.1
13486
3502
1
100
2.73-3.44
0.035
30.7
13820
3584
1
99.9
3.44-28.904
0.023
43.5
13963
3605
1
99.6
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.6→28.904 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.958 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 3.281 / SU ML: 0.056 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.08 / ESU R Free: 0.083 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1.HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2.ATOM RECORD CONTAINS 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 RECORD CONTAINS 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 4. A CHLORIDE ION, FROM THE PROTEIN BUFFER, AND AN ETHYLENE GLYCOL MOLECULE, FROM THE CRYOPROTECTANT, WERE MODELED IN THE STRUCTURE. 5.ONE UNKNOWN LIGAND IS MODELED NEAR TO RESIDUE 69 AND 96.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2
990
5.1 %
RANDOM
Rwork
0.167
-
-
-
obs
0.169
19433
99.7 %
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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: BABINET MODEL WITH MASK
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