5MUT

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)	0.87
Spacegroup name	P 32 2 1
Unit cell lengths	91.080, 91.080, 122.522
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.807 - 1.750
R-factor	0.1696
Rwork	0.168
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ylw
RMSD bond length	0.017
RMSD bond angle	1.380
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.878	26.807	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.119	0.791
Rmeas	0.275	0.123	0.814
Rpim	0.063	0.028	0.191
Number of reflections	59814
<I/σ(I)>	9	5.1	0.9
Completeness [%]	100.0	99.2	100
Redundancy	18.5	18.7	18

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, 25% PEG 400, 2% PGA-LM