8W1Y
2.30 angstrom resolution intermediate crystal structure of KatG from Mycobacterium tuberculosis with an MYW-OOH cofactor soaked with peroxide for 1 minute
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-09-24 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.97940 |
| Spacegroup name | P 42 |
| Unit cell lengths | 150.511, 150.511, 155.225 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.930 - 2.300 |
| R-factor | 0.192 |
| Rwork | 0.191 |
| R-free | 0.24690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sj2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.080 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.330 |
| High resolution limit [Å] | 2.290 | 6.210 | 2.290 |
| Rmerge | 0.169 | 0.056 | 0.978 |
| Rmeas | 0.214 | 0.070 | 1.251 |
| Rpim | 0.130 | 0.041 | 0.772 |
| Total number of observations | 375359 | ||
| Number of reflections | 152326 | 7306 | 7710 |
| <I/σ(I)> | 3.8 | ||
| Completeness [%] | 98.0 | 92.1 | 99.8 |
| Redundancy | 2.5 | 2.6 | 2.4 |
| CC(1/2) | 0.965 | 0.989 | 0.363 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 295 | 6% PEG4000, 0.1M sodium acetate, 0.17mM N-dodecyl-B-D-maltoside, protein concentration of 15 mg/ml |
