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 |