4BFX
Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1f) 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 | 88.010, 149.510, 62.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.040 - 2.700 |
| R-factor | 0.20913 |
| Rwork | 0.205 |
| R-free | 0.28519 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bfx |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.564 |
| 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 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.110 | 0.500 |
| Number of reflections | 23491 | |
| <I/σ(I)> | 10.6 | 3.4 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.3 | 6.2 |
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 |
