8TCY

Structure of PYCR1 complexed with 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-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	109.760, 179.602, 88.240
Unit cell angles	90.00, 106.90, 90.00

Refinement procedure

Resolution	89.800 - 1.950
R-factor	0.1883
Rwork	0.187
R-free	0.21600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.842
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]	90.660	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.081	1.521
Rmeas	0.091	1.704
Rpim	0.041	0.762
Total number of observations	552605	27867
Number of reflections	115546	5673
<I/σ(I)>	10.2	0.9
Completeness [%]	98.0
Redundancy	4.8	4.9
CC(1/2)	0.998	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 300 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2So4, 20% PEG 200, and 63 mM 7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid