8TCW

Structure of PYCR1 complexed with 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.013, 178.781, 87.724
Unit cell angles	90.00, 106.70, 90.00

Refinement procedure

Resolution	61.220 - 1.940
R-factor	0.1741
Rwork	0.173
R-free	0.19530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.850
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]	90.780	1.970
High resolution limit [Å]	1.940	1.940
Rmerge	0.085	0.901
Rmeas	0.096	1.022
Rpim	0.044	0.474
Total number of observations	553724	25739
Number of reflections	117909	5797
<I/σ(I)>	11	1.5
Completeness [%]	98.9
Redundancy	4.7	4.4
CC(1/2)	0.998	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 350 mM Li2SO4, 18% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 125 mM 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid.