3UN7
Crystal structure of PBPA from MYCOBACTERIUM TUBERCULOSIS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 |
| Unit cell lengths | 121.300, 121.300, 95.900 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.080 - 2.000 |
| R-factor | 0.205 |
| Rwork | 0.204 |
| R-free | 0.23500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3lo7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.299 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.100 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.118 | 0.706 |
| Number of reflections | 54142 | |
| <I/σ(I)> | 35.4 | 2.1 |
| Completeness [%] | 99.9 | 99.3 |
| Redundancy | 12.4 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 25% PEG 3350, 0.2 M NaCl and 0.1 M Bis-Tris pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
