6D51
Crystal structure of L,D-transpeptidase 3 from Mycobacterium tuberculosis in complex with a faropenem-derived adduct
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-30 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.458 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.067, 46.175, 110.724 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.944 - 1.830 |
| R-factor | 0.1966 |
| Rwork | 0.194 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4k73 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.817 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.170 | 46.170 | 1.870 |
| High resolution limit [Å] | 1.830 | 8.970 | 1.830 |
| Rmerge | 0.076 | 0.035 | 1.143 |
| Rmeas | 0.079 | 0.037 | 1.193 |
| Rpim | 0.023 | 0.011 | 0.336 |
| Total number of observations | 253996 | 2230 | 15322 |
| Number of reflections | 20633 | 220 | 1231 |
| <I/σ(I)> | 20.4 | 48.1 | 2.2 |
| Completeness [%] | 99.9 | 98.9 | 99.4 |
| Redundancy | 12.3 | 10.1 | 12.4 |
| CC(1/2) | 0.999 | 0.999 | 0.793 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | PEG 8000 10% (w/v), Hepes 100 mM, calcium acetate 200 mM |
