5ZFB

Structure of human dihydroorotate dehydrogenase in complex with ascofuranone (open-form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-24
Detector	RAYONIX MX-225
Wavelength(s)	1.00000
Spacegroup name	P 32 2 1
Unit cell lengths	90.323, 90.323, 123.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.570 - 2.000
R-factor	0.16499
Rwork	0.164
R-free	0.18943
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zws
RMSD bond length	0.013
RMSD bond angle	1.548
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.097	0.460
Number of reflections	39966	3947
<I/σ(I)>	10.4	5.2
Completeness [%]	99.3	100
Redundancy	6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	293	100MM SODIUM ACETATE, 1.8-1.9M AMMONIUM SULPHATE, 40MM C11DAO, 20.8MM DDAO, 2MM DIHYDROOROTATE