8TCX

Structure of PYCR1 complexed with 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.370, 179.400, 88.259
Unit cell angles	90.00, 106.93, 90.00

Refinement procedure

Resolution	91.000 - 1.720
R-factor	0.1881
Rwork	0.187
R-free	0.21560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.000	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.081	1.355
Rmeas	0.091	1.527
Rpim	0.042	0.696
Total number of observations	762637	37676
Number of reflections	164433	8172
<I/σ(I)>	10.7	1.1
Completeness [%]	94.9
Redundancy	4.6	4.6
CC(1/2)	0.997	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 400 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid