5MVC

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	91.190, 91.190, 122.645
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.849 - 1.850
R-factor	0.1631
Rwork	0.162
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ylw
RMSD bond length	0.016
RMSD bond angle	1.311
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]	78.973	29.849	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.069	0.669
Rmeas	0.186	0.073	0.712
Rpim	0.061	0.024	0.241
Total number of observations	471097
Number of reflections	50919
<I/σ(I)>	9.4	9.1	1.2
Completeness [%]	100.0	99.3	100
Redundancy	9.3	9.1	8.7

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