9I2U
Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with ibuprofenoyl-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-25 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.953731 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 277.033, 277.033, 390.741 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 196.662 - 2.170 |
| Rwork | 0.201 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.747 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.88)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 226.000 | 226.000 |
| High resolution limit [Å] | 2.170 | 11.890 |
| Rmerge | 0.276 | 0.041 |
| Rmeas | 0.282 | |
| Rpim | 0.053 | 0.008 |
| Number of reflections | 393535 | 2661 |
| <I/σ(I)> | 10.4 | 41.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 27.7 | 25.5 |
| CC(1/2) | 0.998 | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295.15 | 4 M ammonium acetate, 0.1 M Bis-Trispropane, pH 7.0 |
