8WQ9

Crystal structure of dihydropyrimidinase complexed with gamma-aminobutyric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	298
Detector technology	CCD
Collection date	2021-08-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.975
Spacegroup name	P 21 21 2
Unit cell lengths	88.314, 111.036, 112.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.740 - 1.970
R-factor	0.1733
Rwork	0.171
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.968
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.080	0.322
Number of reflections	75195	7479
<I/σ(I)>	14.8	4.3
Completeness [%]	95.4	96.3
Redundancy	3.4	3.4
CC(1/2)	0.976	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	18%PEG8000, 100mM Tris-HCl pH7.0, 200mM Calcium Chloride