4XU2
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy 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 | 2013-03-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.753, 68.875, 115.609 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.367 - 1.850 |
| R-factor | 0.191909591558 |
| Rwork | 0.190 |
| R-free | 0.22193 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rux |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.797 |
| 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] | 115.610 | 1.856 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.334 | |
| Number of reflections | 44260 | |
| <I/σ(I)> | 21.9 | 5.2 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 6.4 | 6.4 |
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 |
