5KQK
Crystal structure of the Q233E/N240D variant of the catalase-peroxidase from B. pseudomallei
Experimental 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 | 2015-10-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97949 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 100.723, 115.053, 174.512 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 96.060 - 1.750 |
R-factor | 0.1537 |
Rwork | 0.152 |
R-free | 0.18170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1MWV |
RMSD bond length | 0.028 |
RMSD bond angle | 2.226 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.21) |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 96.060 | 48.025 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.033 | 0.413 | |
Number of reflections | 199866 | ||
<I/σ(I)> | 12.8 | 14.7 | 1.7 |
Completeness [%] | 98.4 | 92.4 | 99.2 |
Redundancy | 2.7 | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | MPD, 0.1 M sodium citrate |