7NDM
Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin-1(2H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-13 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.000030 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 70.337, 70.337, 97.885 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.080 - 1.350 |
R-factor | 0.167 |
Rwork | 0.166 |
R-free | 0.18700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bgg |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.914 | 1.445 |
High resolution limit [Å] | 1.348 | 1.348 |
Rmerge | 0.260 | |
Rmeas | 0.273 | |
Rpim | 0.084 | |
Number of reflections | 51446 | 2574 |
<I/σ(I)> | 12.1 | |
Completeness [%] | 93.3 | 47.9 |
Redundancy | 19.9 | |
CC(1/2) | 0.999 | 0.490 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 2.3 M sodium malonate |