8GLL
R149E variant of Citrate Synthase (CitA) in Mycobacterium tuberculosis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-08-17 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.933, 129.679, 270.153 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.530 - 2.650 |
R-factor | 0.1911 |
Rwork | 0.190 |
R-free | 0.24430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.427 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158:000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.700 |
High resolution limit [Å] | 2.650 | 7.190 | 2.650 |
Rmerge | 0.249 | 0.073 | 1.372 |
Rmeas | 0.264 | 0.078 | 1.457 |
Rpim | 0.083 | 0.025 | 0.466 |
Total number of observations | 1056001 | ||
Number of reflections | 100077 | 5262 | 4979 |
<I/σ(I)> | 4 | ||
Completeness [%] | 99.6 | 97.9 | 100 |
Redundancy | 10.6 | 10 | 10.5 |
CC(1/2) | 0.952 | 0.978 | 0.331 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Tris pH 8.5, 0.2 M Lithium Sulfate, and 25 % PEG 3350 |