5KQ6
Crystal structure of the A359D variant of 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) | 0.97944 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 100.577, 115.791, 174.726 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.800 - 1.620 |
R-factor | 0.1458 |
Rwork | 0.144 |
R-free | 0.17040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1MWV |
RMSD bond length | 0.034 |
RMSD bond angle | 2.660 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 96.520 | 48.327 | 1.710 |
High resolution limit [Å] | 1.620 | 5.120 | 1.620 |
Rmerge | 0.021 | 0.520 | |
Rmeas | 0.049 | ||
Rpim | 0.022 | ||
Total number of observations | 1172517 | ||
Number of reflections | 251711 | ||
<I/σ(I)> | 20.8 | 24.1 | 1.5 |
Completeness [%] | 97.7 | 96.6 | 96.3 |
Redundancy | 4.7 | 4.7 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | MPD |