6WYM
Transition metal inhibition and structural refinement of the M. tuberculosis esterase, Rv0045c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-18 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.279 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 130.618, 130.618, 48.814 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 113.120 - 2.000 |
| R-factor | 0.2088 |
| Rwork | 0.207 |
| R-free | 0.25020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p2m |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.728 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.120 | 2.120 |
| High resolution limit [Å] | 1.998 | 2.010 |
| Number of reflections | 25604 | 1326 |
| <I/σ(I)> | 17.8 | 1.4 |
| Completeness [%] | 88.5 | 42.3 |
| Redundancy | 18.3 | 7 |
| CC(1/2) | 0.998 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 294 | 200 mM MgCl2, 100 mM Imidazole pH 7.4, 18% PEG 4000 |
