8U3P
1.79 Angstrom resolution crystal structure of KatG from Mycobacterium tuberculosis with an MYW cofactor after heat incubation for 60 minutes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 150.580, 150.580, 311.542 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.554 - 1.790 |
| R-factor | 0.179 |
| Rwork | 0.179 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sj2 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.913 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829-000)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.820 |
| High resolution limit [Å] | 1.790 | 4.860 | 1.790 |
| Rmerge | 0.221 | 0.168 | 0.724 |
| Rmeas | 0.240 | 0.180 | 0.787 |
| Rpim | 0.093 | 0.064 | 0.302 |
| Total number of observations | 1971087 | ||
| Number of reflections | 318454 | 17229 | 15720 |
| <I/σ(I)> | 3.5 | ||
| Completeness [%] | 95.6 | 97.7 | 95.5 |
| Redundancy | 6.2 | 7.4 | 6.5 |
| CC(1/2) | 0.964 | 0.981 | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 295 | 15 mg/mL protein, 6% PEG4000, 0.1 M sodium acetate, 0.17 mM N-dodecyl-B-D-maltoside |
