5K9C
Crystal structure of human dihydroorotate dehydrogenase with ML390
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE W01B-MX2 |
Synchrotron site | LNLS |
Beamline | W01B-MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-03-10 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 1.4586 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 89.900, 89.900, 121.771 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.952 - 1.660 |
R-factor | 0.1319 |
Rwork | 0.131 |
R-free | 0.14960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d3g |
RMSD bond length | 0.010 |
RMSD bond angle | 1.098 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.952 | 25.952 | 1.750 |
High resolution limit [Å] | 1.660 | 5.250 | 1.660 |
Rmerge | 0.061 | 0.407 | |
Number of reflections | 67579 | ||
<I/σ(I)> | 18.7 | 9.4 | 1.4 |
Completeness [%] | 99.8 | 99.2 | 98.5 |
Redundancy | 15.1 | 18.6 | 7.3 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.8 | 298 | 0.1 M sodium acetate trihydrate pH 4.8 1.9 M ammonium sulfate 30% (v/v) glycerol |