8TCZ

Structure of PYCR1 complexed with 2-(pyridin-2-yl)cyclopropane-1-carboxylic 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	110.147, 179.293, 87.865
Unit cell angles	90.00, 106.81, 90.00

Refinement procedure

Resolution	84.110 - 2.100
R-factor	0.1796
Rwork	0.178
R-free	0.20560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.895
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]	90.890	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.083	0.994
Rmeas	0.094	1.134
Rpim	0.042	0.532
Total number of observations	444668	19742
Number of reflections	93857	4547
<I/σ(I)>	11	1.4
Completeness [%]	99.2
Redundancy	4.7	4.3
CC(1/2)	0.998	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 450 mM Li2SO4, 17.5% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2-(pyridin-2-yl)cyclopropane-1-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 125 mM 2-(pyridin-2-yl)cyclopropane-1-carboxylic acid