6ZA4
M. tuberculosis salicylate synthase MbtI in complex with 5-(3-cyanophenyl)furan-2-carboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.336, 111.687, 94.998 |
| Unit cell angles | 90.00, 92.67, 90.00 |
Refinement procedure
| Resolution | 94.890 - 2.092 |
| R-factor | 0.2098 |
| Rwork | 0.208 |
| R-free | 0.24030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rv7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 111.687 | 2.128 |
| High resolution limit [Å] | 2.092 | 2.092 |
| Rpim | 0.063 | 0.356 |
| Number of reflections | 108510 | 5396 |
| <I/σ(I)> | 8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7 | |
| CC(1/2) | 0.990 | 0.803 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG 3350, 0.2 M Na tartrate |
