3RV8
Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Cyclopropyl R-Group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-09-27 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.152, 115.939, 95.852 |
| Unit cell angles | 90.00, 91.44, 90.00 |
Refinement procedure
| Resolution | 19.730 - 2.290 |
| R-factor | 0.201 |
| Rwork | 0.199 |
| R-free | 0.23130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.730 | 2.410 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Number of reflections | 84681 | |
| <I/σ(I)> | 1.9 | |
| Completeness [%] | 98.7 | 91.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 292 | 16% PEG 6000, 0.2M Malic acid/KOH, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
