8GMI
Citrate Synthase (CitA) in Mycobacterium tuberculosis modified by Ebselen at C143 residue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-12-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 122.017, 167.486, 220.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.060 - 2.700 |
R-factor | 0.2212 |
Rwork | 0.214 |
R-free | 0.25320 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.447 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158:000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.060 | 2.797 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.224 | |
Rmeas | 0.241 | |
Rpim | 0.087 | |
Number of reflections | 124596 | 12322 |
<I/σ(I)> | 6.79 | |
Completeness [%] | 99.9 | |
Redundancy | 7.6 | |
CC(1/2) | 0.993 | 0.476 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Lithium sulfate, 0.1 M HEPES pH 7.5 and 25 % w/v PEG 3350 |