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5SYI

Structure of D141A variant of B. pseudomallei KatG complexed with INH

Replaces:  4KA6
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCLSI BEAMLINE 08ID-1
Synchrotron siteCLSI
Beamline08ID-1
Temperature [K]100
Detector technologyCCD
Collection date2013-02-21
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.98
Spacegroup nameP 21 21 21
Unit cell lengths100.770, 115.590, 174.570
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution20.000 - 1.700
R-factor0.1466
Rwork0.145
R-free0.17030
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1MWV
RMSD bond length0.031
RMSD bond angle2.475
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0151)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]96.3801.790
High resolution limit [Å]1.7001.700
Rmerge0.403
Total number of observations152811
Number of reflections222000
<I/σ(I)>10.71.9
Completeness [%]99.499.2
Redundancy5.14.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP29316-20% PEG 4000, 20% MPD, 0.1 M sodium citrate pH 5.6

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