5KSN
Crystal structure of the S324G variant of catalase-peroxidase from B. pseudomallei with INH bound
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) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.434, 115.277, 174.118 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.050 - 1.870 |
| R-factor | 0.143 |
| Rwork | 0.141 |
| R-free | 0.17110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1MWV |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.166 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | REFMAC (5.8.0151) |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 96.120 | 48.050 | 1.970 |
| High resolution limit [Å] | 1.870 | 5.910 | 1.870 |
| Rmerge | 0.023 | 0.499 | |
| Number of reflections | 164600 | ||
| <I/σ(I)> | 13.5 | 27.9 | 1.5 |
| Completeness [%] | 98.9 | 93.3 | 100 |
| Redundancy | 3.6 | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | MPD, 0.1 M sodium citrate, isoniazid |
