Mass: 18.015 Da / Num. of mol.: 188 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, GLU 69 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 70 TO ALA ...ENGINEERED RESIDUE IN CHAIN A, GLU 69 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 70 TO ALA ENGINEERED RESIDUE IN CHAIN A, ARG 73 TO ALA
Sequence details
THE SEQUENCE DISCREPANCIES ARE BECAUSE THE DATABASE SEQUENCE IS FROM E.COLI STRAIN O157-H7. THE ...THE SEQUENCE DISCREPANCIES ARE BECAUSE THE DATABASE SEQUENCE IS FROM E.COLI STRAIN O157-H7. THE GENE WHICH WAS USED FOR PROTEIN EXPRESSION AND STRUCTURE DETERMINATION WAS ISOLATED FROM E.COLI BL21 (DE3).
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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: 1.9 Å3/Da / Density % sol: 35 % Description: THE DATA SET WAS MERGED FROM DATA OF TWO FRAGMENTS OF THE SAME CRYSTAL COLLECTED AT BESSY AND AT THE SLS.
Crystal grow
Details: 17% PEG 8000, 120 MM LICL
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
BESSY
14.1
1
1.0332
SYNCHROTRON
SLS
X06SA
2
Detector
Type
ID
Detector
Date
MARRESEARCH
1
CCD
Sep 6, 2005
2
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
MIRRORS
SINGLEWAVELENGTH
M
x-ray
1
2
x-ray
1
Radiation wavelength
Wavelength: 1.0332 Å / Relative weight: 1
Reflection
Resolution: 2.26→49 Å / Num. obs: 20321 / % possible obs: 99.2 % / Observed criterion σ(I): 0 / Redundancy: 7.6 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 7.4
Reflection shell
Resolution: 2.26→2.34 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.55 / Mean I/σ(I) obs: 3.7 / % possible all: 94.1
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
XDS
datareduction
XSCALE
datascaling
CCP4
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.26→49.21 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.926 / SU B: 16.189 / SU ML: 0.223 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.5 / ESU R Free: 0.261 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25
1017
5 %
RANDOM
Rwork
0.206
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obs
0.208
19305
99.2 %
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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