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 |