5DCC
X-RAY CRYSTAL STRUCTURE OF a TEBIPENEM ADDUCT OF L,D TRANSPEPTIDASE 2 FROM MYCOBACTERIUM TUBERCULOSIS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-26 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5146 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.934, 94.400, 75.385 |
| Unit cell angles | 90.00, 92.88, 90.00 |
Refinement procedure
| Resolution | 43.165 - 2.451 |
| R-factor | 0.173 |
| Rwork | 0.168 |
| R-free | 0.21440 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5dc2 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.725 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.165 | 2.490 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.214 | |
| Number of reflections | 31118 | |
| <I/σ(I)> | 18.9 | 3.7 |
| Completeness [%] | 99.1 | 91.1 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | PEG MONOMETHYLESTER 5500 18 % w/v 0.2 M AmSulphate 25 mM Tris HCl |
