5SXX
Crystal structure of the E198A variant of Burkholderia pseudomallei catalase-peroxidase KatG with INH
Replaces: 3N3SExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 100.570, 115.940, 174.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.700 |
R-factor | 0.1432 |
Rwork | 0.142 |
R-free | 0.16910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1MWV |
RMSD bond length | 0.028 |
RMSD bond angle | 2.276 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 96.610 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.102 | 0.450 |
Number of reflections | 204630 | |
<I/σ(I)> | 8.9 | 2.3 |
Completeness [%] | 91.5 | 79.1 |
Redundancy | 5.3 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 16-20% PEG 4000, 20% MPD, 25 mM NaCl, 0.1 M sodium citrate pH 5.6 |