Mass: 18.015 Da / Num. of mol.: 283 / Source method: isolated from a natural source / Formula: H2O
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Details
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 RESIDUES 22-335 OF 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: 2.14 Å3/Da / Density % sol: 42.4 %
Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97915 Å / Relative weight: 1
Reflection
Resolution: 1.5→27.811 Å / Num. obs: 49169 / % possible obs: 97 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 16.46 Å2 / Rmerge(I) obs: 0.052 / Net I/σ(I): 11.52
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.5-1.55
0.673
1.8
21582
8549
1
95.9
1.55-1.62
0.495
2.4
26747
10414
1
97
1.62-1.69
0.374
3.1
22613
8781
1
97.7
1.69-1.78
0.265
4.2
24073
9357
1
97.6
1.78-1.89
0.177
6
23542
9131
1
97.5
1.89-2.04
0.109
9.1
24339
9427
1
96.9
2.04-2.24
0.074
12.9
23102
8992
1
97.1
2.24-2.56
0.052
17.2
23583
9120
1
96.8
2.56-3.23
0.035
23.5
24057
9332
1
97
3.23-27.811
0.022
35.1
23789
9228
1
96.6
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XSCALE
December29, 2011
datascaling
REFMAC
5.6.0117
refinement
XDS
datareduction
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.5→27.811 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.968 / Occupancy max: 1 / Occupancy min: 0.2 / SU B: 2.848 / SU ML: 0.051 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.07 / ESU R Free: 0.071 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. 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. 6. NONAETHYLENE GLYCOL (2PE), SULFATE ION (SO4), CHLORIDE ION (CL) AND 1,2-ETHANEDIOL (EDO) MOLECULES FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTION ARE MODELED. 7. THE TLS GROUPS WERE ASSIGNED WITH THE AID OF TLSMD SERVER.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1862
2484
5.1 %
RANDOM
Rwork
0.1598
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-
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obs
0.1611
49133
98.37 %
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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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