5K9C

Crystal structure of human dihydroorotate dehydrogenase with ML390

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.4586
Spacegroup name	P 32 2 1
Unit cell lengths	89.900, 89.900, 121.771
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.952 - 1.660
R-factor	0.1319
Rwork	0.131
R-free	0.14960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d3g
RMSD bond length	0.010
RMSD bond angle	1.098
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.952	25.952	1.750
High resolution limit [Å]	1.660	5.250	1.660
Rmerge		0.061	0.407
Number of reflections	67579
<I/σ(I)>	18.7	9.4	1.4
Completeness [%]	99.8	99.2	98.5
Redundancy	15.1	18.6	7.3
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	0.1 M sodium acetate trihydrate pH 4.8 1.9 M ammonium sulfate 30% (v/v) glycerol