Mass: 18.015 Da / Num. of mol.: 283 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.24 Å3/Da / Density % sol: 45.13 % Description: DATA WERE SCALED USING XSCALE WITH FRIEDEL PAIRS KEPT AS SEPARATE WHEN COMPUTING R-SYM, COMPLETENESS AND .
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.6 Details: 0.3000 M magnesium chloride, 24.0000% polyethylene glycol 8000, 0.1M TRIS pH 8.6, VAPOR DIFFUSION, SITTING DROP,NANODROP, temperature 293K
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Feb 22, 2009 / Details: Flat mirror (vertical focusing)
Radiation
Monochromator: Single crystal Si(111) bent monochromator (horizontal focusing) Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.91837
1
2
0.97894
1
3
0.97833
1
Reflection
Resolution: 1.96→28.352 Å / Num. obs: 37927 / % possible obs: 89.1 % / Observed criterion σ(I): -3 / Redundancy: 2.02 % / Biso Wilson estimate: 26.47 Å2 / Rmerge(I) obs: 0.045 / Net I/σ(I): 9.82
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.96-2.03
0.201
1.9
7546
6820
1
86
2.03-2.11
0.169
2.5
7373
6677
1
86.3
2.11-2.21
0.127
3.2
7749
7056
1
87.2
2.21-2.32
0.094
4.1
7023
6413
1
87.2
2.32-2.47
0.079
5.3
7878
7210
1
88.2
2.47-2.66
0.057
6.7
7523
6949
1
88.9
2.66-2.93
0.038
9.5
7597
7053
1
89.8
2.93-3.35
0.026
14.8
7517
7057
1
91
3.35-4.21
0.021
22
7605
7219
1
92
4.21-28.352
0.019
25.8
7647
7401
1
94
-
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: 1.96→28.352 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.941 / Occupancy max: 1 / Occupancy min: 0.2 / SU B: 8.089 / SU ML: 0.116 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.169 / ESU R Free: 0.152 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.UNKNOWN ELECTRON DENSITY IS OBSERVED NEAR TO GLU 35 IN THE CONSERVED ACTIVE SITE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22
1903
5 %
RANDOM
Rwork
0.177
-
-
-
obs
0.179
37925
96.7 %
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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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