6JOF
Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-09 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 73.070, 51.380, 57.950 |
Unit cell angles | 90.00, 90.19, 90.00 |
Refinement procedure
Resolution | 42.030 - 2.200 |
R-factor | 0.22 |
Rwork | 0.218 |
R-free | 0.26200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5zhj |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.030 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.048 | 0.170 |
Rmeas | 0.065 | 0.229 |
Number of reflections | 10831 | 917 |
<I/σ(I)> | 18.9 | 6.7 |
Completeness [%] | 97.9 | 94.8 |
Redundancy | 4.1 | |
CC(1/2) | 0.998 | 0.945 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 100 mM Bis-Tris at pH 6.5, 20% (w/v) PEG3350, 0.1 M ammonium acetate, the crystal was soaked with 1mM inhibitor. |