8TCU

Structure of PYCR1 complexed with 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic 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	109.009, 178.914, 88.078
Unit cell angles	90.00, 107.12, 90.00

Refinement procedure

Resolution	89.460 - 2.000
R-factor	0.1905
Rwork	0.189
R-free	0.21930
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.889
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]	89.460	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.127	0.768
Rmeas	0.166	1.003
Rpim	0.106	0.638
Total number of observations	232533	11044
Number of reflections	103502	5121
<I/σ(I)>	9.4	1.3
Completeness [%]	95.6
Redundancy	2.2	2.2
CC(1/2)	0.983	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 350 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid