4BFU
Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1c) and phosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-09-07 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 88.600, 150.690, 63.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.460 - 2.280 |
| R-factor | 0.22113 |
| Rwork | 0.219 |
| R-free | 0.26328 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bfs |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.650 |
| 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] | 60.000 | 2.400 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.080 | 0.430 |
| Number of reflections | 39320 | |
| <I/σ(I)> | 12.3 | 3.7 |
| Completeness [%] | 99.4 | 99.3 |
| Redundancy | 6.8 | 6.8 |
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 |
