9WIN

Crystal structure of the human dihydroorotase domain complexed with 5-fluoroorotic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	298
Detector technology	PIXEL
Collection date	2025-06-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	82.337, 158.931, 62.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 1.550
R-factor	0.1665
Rwork	0.166
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.650	1.640
High resolution limit [Å]	1.550	1.550
Number of reflections	58891	9372
<I/σ(I)>	19	3.14
Completeness [%]	99.4
Redundancy	4.4	4.5
CC(1/2)	0.999	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M MES, pH 7.0, 1.6M potassium sodium tartrate tetrahydrate