3ORI
Mycobacterium tuberculosis PknB kinase domain L33D mutant (crystal form 1)
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 | 2004-10-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.116 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 80.931, 51.544, 141.409 |
| Unit cell angles | 90.00, 106.62, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.20396 |
| Rwork | 0.201 |
| R-free | 0.25794 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mru |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.583 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.058 | 0.000 |
| Number of reflections | 75618 | |
| <I/σ(I)> | 11.9 | 2.25 |
| Completeness [%] | 99.5 | 97.1 |
| Redundancy | 3.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 277 | 25% PEG 3350, 100mM Tris pH 8.5, 200mM (NH4)2SO4, VAPOR DIFFUSION, temperature 277K |
