5M06
Crystal structure of Mycobacterium tuberculosis PknI kinase domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 60.004, 69.541, 257.417 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.090 - 2.000 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Partially refined model from SeMet MAD phasing on a nonisomorphous crystal |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.430 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.052 | 0.840 |
| Number of reflections | 36891 | |
| <I/σ(I)> | 17 | 2 |
| Completeness [%] | 99.8 | 97.6 |
| Redundancy | 5.9 | 4.9 |
| CC(1/2) | 0.998 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 18% PEG 4000, 240 mM CaCl2, 100 mM Tris-HCl pH 8.5, 5 mM ADP |
