4BFY
Crystal structure of Mycobacterium tuberculosis PanK in complex with a biaryl inhibitory compound (2a) 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 | 88.290, 149.280, 61.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.390 - 2.300 |
| R-factor | 0.20307 |
| Rwork | 0.200 |
| R-free | 0.25749 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bfs |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.725 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.000 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.110 | 0.430 |
| Number of reflections | 34705 | |
| <I/σ(I)> | 9.3 | 3.2 |
| Completeness [%] | 93.6 | 91.6 |
| Redundancy | 4.8 | 4.7 |
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 |
