8CEV
Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO1119
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-01-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.282, 84.511, 155.049 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.460 - 2.140 |
R-factor | 0.2143 |
Rwork | 0.213 |
R-free | 0.24440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.480 |
Data reduction software | XDS (xdsapp v3.0) |
Data scaling software | XDS (xdsapp v3.0) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.460 | 2.216 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.298 | 2.541 |
Rmeas | 0.310 | 2.645 |
Rpim | 0.085 | 0.728 |
Number of reflections | 38720 | 3793 |
<I/σ(I)> | 7.97 | 1.09 |
Completeness [%] | 99.8 | 99.58 |
Redundancy | 13.2 | 12.8 |
CC(1/2) | 0.995 | 0.494 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200 mM lithium citrate, 14.5% (w/v) PEG 3350 |