3KVM
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 951 at 2.00A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-10-16 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 90.783, 90.783, 122.988 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.310 - 2.000 |
R-factor | 0.19 |
Rwork | 0.189 |
R-free | 0.21500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d3g |
RMSD bond length | 0.005 |
RMSD bond angle | 0.900 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.000 | 100.000 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.140 | 0.059 | 0.894 |
Number of reflections | 39888 | ||
<I/σ(I)> | 7.3 | ||
Completeness [%] | 99.3 | 99.6 | 94.6 |
Redundancy | 7 | 8.1 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 298 | 2.4 M AMMONIUM SULFATE, 15% GLYCEROL, 0.1 M NA-ACETATE, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |