3F69
Crystal structure of the Mycobacterium tuberculosis PknB mutant kinase domain in complex with KT5720
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-01-25 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.11586 |
| Spacegroup name | F 41 3 2 |
| Unit cell lengths | 297.557, 297.557, 297.557 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.780 - 2.800 |
| R-factor | 0.2206 |
| Rwork | 0.218 |
| R-free | 0.26805 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PknB Leu33Asp kinase domain (1-308) |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.407 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.095 | 0.849 |
| Number of reflections | 28331 | |
| <I/σ(I)> | 49.5 | 4.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 32.3 | 32.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 100 mM Tris pH 8.5, 25% PEG 3350, 200 mM ammonium sulfate , VAPOR DIFFUSION, SITTING DROP, temperature 277K |
