7MCJ
Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with compound 8918
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 | 2021-03-11 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 32 |
Unit cell lengths | 100.850, 100.850, 49.690 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.190 - 1.800 |
R-factor | 0.1901 |
Rwork | 0.189 |
R-free | 0.22050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | apo structure PDB entry 7L9U |
RMSD bond length | 0.006 |
RMSD bond angle | 0.737 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19 dev 4175) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.054 | 0.041 | 0.563 |
Rmeas | 0.061 | 0.047 | 0.648 |
Number of reflections | 52394 | 578 | 3862 |
<I/σ(I)> | 15.85 | 28.59 | 2.23 |
Completeness [%] | 100.0 | 98.3 | 99.9 |
Redundancy | 4.66 | 4.343 | 4.124 |
CC(1/2) | 0.998 | 0.995 | 0.749 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 287 | Optimization condition based on Anatrace/Calibre MCSG1 screen, condition C9: 33% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.0: MytuD.00149.b.B1.PW38903 at 35mg/ml + 5mM compound 8918: tray 319823 a10, cryo: 20% EG + 5mM compound: puck hyq3-8 |