8TD5

Structure of PYCR1 complexed with NADH and Tetrahydrothiophene-2-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	2022-03-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.472, 179.977, 87.816
Unit cell angles	90.00, 106.82, 90.00

Refinement procedure

Resolution	55.310 - 1.810
R-factor	0.181
Rwork	0.180
R-free	0.20890
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.894
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]	91.170	1.840
High resolution limit [Å]	1.810	1.810
Rmerge	0.074	1.176
Rmeas	0.084	1.339
Rpim	0.038	0.630
Total number of observations		28035
Number of reflections	282176	6630
<I/σ(I)>	11.8	1.2
Completeness [%]	97.0
Redundancy	4.8	4.2
CC(1/2)	0.998	0.424

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 360 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 Tetrahydrothiophene-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 100 mM Tetrahydrothiophene-2-carboxylic acid