Mass: 18.015 Da / Num. of mol.: 1355 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT (RESIDUES 24-521) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 24-521) 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
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.17 Å3/Da / Density % sol: 43.37 %
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: May 26, 2011 Details: Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (ho rizontal focusing)
Radiation
Monochromator: single crystal Si(111) bent / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.91837
1
2
0.97944
1
3
0.97899
1
Reflection
Resolution: 1.7→29.633 Å / Num. obs: 107089 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 16.942 Å2 / Rmerge(I) obs: 0.089 / Net I/σ(I): 8.12
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.7-1.76
0.644
1.5
41470
19409
1
94.7
1.76-1.83
0.507
1.9
43237
20107
1
97.3
1.83-1.91
0.385
2.5
42044
19535
1
97.2
1.91-2.02
0.276
3.5
47317
21924
1
97.1
2.02-2.14
0.201
4.7
41356
19148
1
97.4
2.14-2.31
0.148
6.2
44887
20735
1
97.2
2.31-2.54
0.117
7.7
43468
20026
1
97.7
2.54-2.9
0.08
10.8
43241
19897
1
97.6
2.9-3.66
0.044
17.4
44806
20493
1
97.3
3.66-29.633
0.029
24.6
44496
20270
1
97.2
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XSCALE
December6, 2010
datascaling
REFMAC
5.5.0110
refinement
XDS
datareduction
SHELXD
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.7→29.633 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.959 / Occupancy max: 1 / Occupancy min: 0.23 / SU B: 3.457 / SU ML: 0.059 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.09 / ESU R Free: 0.09 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. SOLVENT MOLECULES WERE NOT INCLUDED IN THE TLS GROUP DEFINITIONS. 3. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 4. ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. SOLVENT MOLECULES WERE NOT INCLUDED IN THE TLS GROUP DEFINITIONS. 3. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 4. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 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. CHLORIDE (CL) IONS MODELED ARE FROM CRYSTALLIZATION CONDITION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1742
5339
5 %
RANDOM
Rwork
0.1387
-
-
-
obs
0.1404
107051
99.18 %
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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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