5MVD

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)	0.872
Spacegroup name	P 32 2 1
Unit cell lengths	90.850, 90.850, 122.924
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.426 - 1.950
R-factor	0.1689
Rwork	0.167
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ylw
RMSD bond length	0.016
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.679	6.170	2.060
High resolution limit [Å]	1.950	4.360	1.950
Rmerge		0.079	0.752
Rmeas	0.213	0.084	0.797
Rpim	0.069	0.028	0.260
Number of reflections	43390
<I/σ(I)>	9.2	8.6	1
Completeness [%]	100.0	100	100
Redundancy	9.3	8.9	9.2

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, 35% PEG 400, 5% PGA-LM