3UPP
Structure of penicillin-binding protein A from M. tuberculosis: ceftrixaone acyl-enzyme complex
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) | 1.00 |
| Spacegroup name | P 61 |
| Unit cell lengths | 123.078, 123.078, 101.284 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.290 - 2.400 |
| R-factor | 0.20296 |
| Rwork | 0.201 |
| R-free | 0.24708 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3lo7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.360 |
| 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] | 45.700 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.080 | 0.623 |
| Number of reflections | 33749 | |
| <I/σ(I)> | 34.5 | 2.2 |
| Completeness [%] | 98.7 | 89.6 |
| Redundancy | 10.2 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 25% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
