3F61
Crystal Structure of M. tuberculosis PknB Leu33Asp/Val222Asp double mutant in complex with ADP
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 | 2007-03-09 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.11586 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.981, 51.542, 152.434 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.770 - 1.800 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PknB Leu33Asp in complex with ATPgS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.461 |
| 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 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.056 | 0.360 |
| Number of reflections | 29112 | |
| <I/σ(I)> | 48.607 | 3.76 |
| Completeness [%] | 99.3 | 93.4 |
| Redundancy | 8 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG 3000, 3 mM ADP, 0.2 M NaF, 100mM Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
