8TD9

Structure of PYCR1 complexed with NADH and L-pipecolic 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	2022-02-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	112.195, 180.031, 87.712
Unit cell angles	90.00, 106.88, 90.00

Refinement procedure

Resolution	90.020 - 1.750
R-factor	0.1831
Rwork	0.182
R-free	0.20750
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4887)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.210	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.075	1.061
Rmeas	0.087	1.235
Rpim	0.044	0.622
Total number of observations		27718
Number of reflections	313687	7577
<I/σ(I)>	10	0.8
Completeness [%]	98.0
Redundancy	3.8	3.7
CC(1/2)	0.995	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 380 mM Li2SO4, 18% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 20 mM L-pipecolic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 100 mM L-pipecolic acid