2BXV
Dual binding mode of a novel series of DHODH inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
Synchrotron site | MPG/DESY, HAMBURG |
Beamline | BW6 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARRESEARCH |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 90.652, 90.652, 123.213 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.940 - 2.150 |
R-factor | 0.203 |
Rwork | 0.203 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d3h |
RMSD bond length | 0.005 |
RMSD bond angle | 1.200 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.940 | 2.280 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.070 | 0.248 |
Number of reflections | 32175 | |
<I/σ(I)> | 14.7 | 5.7 |
Completeness [%] | 99.2 | 99 |
Redundancy | 3.8 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 4.6 | 293 | AMMONIUM SULPHATE, ACETATE BUFFER, GLYCEROL, DDAO, C11DAO, A771726, OROTATE, VAPOR DIFFUSION, TEMPERATURE 293K, pH 4.60 |