4BFV
Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1d) and phosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-06-16 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 88.330, 151.770, 63.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.510 - 2.290 |
| R-factor | 0.20577 |
| Rwork | 0.203 |
| R-free | 0.26219 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bfs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.612 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.420 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.100 | 0.400 |
| Number of reflections | 38852 | |
| <I/σ(I)> | 19.2 | 5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.2 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. 1.8 M SODIUM/POTASSIUM PHOSPHATE, PH 8.2 |
