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 |
