7AOP
Structure of NUDT15 in complex with inhibitor TH8321
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.7749 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 48.602, 48.602, 134.399 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.710 - 2.350 |
R-factor | 0.2003 |
Rwork | 0.196 |
R-free | 0.23690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lpg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.307 |
Data reduction software | DIALS (3.1.0) |
Data scaling software | DIALS (3.1.0) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.710 | 2.437 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.208 | 1.168 |
Rmeas | 0.215 | 1.206 |
Number of reflections | 7239 | 713 |
<I/σ(I)> | 11.05 | 1.64 |
Completeness [%] | 99.5 | 99.03 |
Redundancy | 15.9 | 16.4 |
CC(1/2) | 0.997 | 0.798 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Tris pH 8.0, 0.2 M sodium acetate, 29.5% PEG 4000 |