5MUT
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-23 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.87 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 91.080, 91.080, 122.522 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 26.807 - 1.750 |
R-factor | 0.1696 |
Rwork | 0.168 |
R-free | 0.19790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ylw |
RMSD bond length | 0.017 |
RMSD bond angle | 1.380 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 78.878 | 26.807 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.119 | 0.791 | |
Rmeas | 0.275 | 0.123 | 0.814 |
Rpim | 0.063 | 0.028 | 0.191 |
Number of reflections | 59814 | ||
<I/σ(I)> | 9 | 5.1 | 0.9 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 18.5 | 18.7 | 18 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.2M KBr, 0.2M KSCN, 0.1M NaAc pH 5.2, 25% PEG 400, 2% PGA-LM |