8CET
Crystal structure of monkeypox virus methyltransferase VP39 in complex with inhibitor TO507
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 | 51.936, 84.133, 154.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.190 - 2.500 |
R-factor | 0.2207 |
Rwork | 0.218 |
R-free | 0.27180 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.570 |
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] | 44.190 | 2.589 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.150 | 1.120 |
Rmeas | 0.164 | 1.240 |
Rpim | 0.064 | 0.511 |
Number of reflections | 21106 | 1836 |
<I/σ(I)> | 10.59 | 1.36 |
Completeness [%] | 87.2 | 76.65 |
Redundancy | 5.9 | 4.8 |
CC(1/2) | 0.993 | 0.710 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200 mM lithium citrate, 14.5% (w/v) PEG 3350 |