4XU0
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 73 that has a 2'-methyl on the ribose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-11-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.550, 68.907, 115.333 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.299 - 1.600 |
| R-factor | 0.196459032164 |
| Rwork | 0.195 |
| R-free | 0.22009 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rux |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.941 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.333 | 1.605 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.388 | |
| Number of reflections | 67262 | |
| <I/σ(I)> | 22.3 | 5 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 6.6 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 17-24% PEG2000 MME, 100 mM Tris, pH 8.5, 100 mM triethylamine N-oxide |
