4BFS
Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1a)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-2 |
| Synchrotron site | MAX II |
| Beamline | I911-2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2007-06-06 |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 105.280, 105.280, 90.800 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.740 - 2.900 |
| R-factor | 0.19914 |
| Rwork | 0.197 |
| R-free | 0.24488 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gev |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.479 |
| 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] | 30.000 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.120 | 0.490 |
| Number of reflections | 13018 | |
| <I/σ(I)> | 10.1 | 3.3 |
| Completeness [%] | 98.9 | 99.5 |
| Redundancy | 6 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. 14.4% (W/V) PEG 8000, 20% (V/V) GLYCEROL, 0.08 M SODIUM CACODYLATE, PH 6.5, AND 0.16 M CALCIUM ACETATE |
