Mass: 18.015 Da / Num. of mol.: 713 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THE CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL 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: 2.73 Å3/Da / Density % sol: 54.96 %
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Mar 13, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97903 Å / Relative weight: 1
Reflection
Resolution: 1.45→29.773 Å / Num. obs: 143533 / % possible obs: 97 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 12.028 Å2 / Rmerge(I) obs: 0.078 / Net I/σ(I): 11.02
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.45-1.5
0.747
1.6
65768
25773
94.5
1.5-1.56
0.592
2.2
69726
27071
95.8
1.56-1.63
0.463
2.7
69389
26885
96
1.63-1.72
0.356
3.5
73801
28602
96.7
1.72-1.83
0.249
4.9
72050
27824
96.8
1.83-1.97
0.156
7.6
70007
27083
97.5
1.97-2.17
0.097
11.5
71568
27687
97.5
2.17-2.48
0.07
15
70936
27341
98.4
2.48-3.12
0.043
21.5
72127
27675
98.6
3.12-29.773
0.022
38.5
72980
27940
98.4
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0109
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: SAD / Resolution: 1.45→29.773 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.967 / Occupancy max: 1 / Occupancy min: 0.23 / SU B: 1.784 / SU ML: 0.033 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.053 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES 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. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. GLYCEROL (GOL) MODELED ARE PRESENT IN CRYSTALLIZATION/CRYO CONDITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.167
7183
5 %
RANDOM
Rwork
0.148
-
-
-
obs
0.149
143450
97.84 %
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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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