3WXO
Crystal structure of isoniazid bound KatG catalase peroxidase from Synechococcus elongatus PCC7942
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 108.654, 108.654, 202.891 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.090 - 2.120 |
| R-factor | 0.1595 |
| Rwork | 0.158 |
| R-free | 0.19690 |
| Structure solution method | MIR |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.950 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.200 |
| High resolution limit [Å] | 2.120 | 4.570 | 2.120 |
| Rmerge | 0.080 | 0.037 | 0.515 |
| Number of reflections | 69586 | ||
| <I/σ(I)> | 9.9 | ||
| Completeness [%] | 95.2 | 91.6 | 97.3 |
| Redundancy | 4 | 4.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 277 | Sodium formate, pH6.3, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
