8TD4

Structure of PYCR1 complexed with NADH and 1,3-Dithiolane-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	2022-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.766, 179.978, 87.850
Unit cell angles	90.00, 106.57, 90.00

Refinement procedure

Resolution	61.480 - 1.760
R-factor	0.174
Rwork	0.173
R-free	0.19530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.867
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]	91.440	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.049	0.909
Rmeas	0.057	1.076
Rpim	0.028	0.565
Total number of observations	625984	26960
Number of reflections	161493	7916
<I/σ(I)>	15.7	1.3
Completeness [%]	99.5
Redundancy	3.9	3.4
CC(1/2)	0.999	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 360 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 14.5 mM 1,3-Dithiolane-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM 1,3-Dithiolane-2-carboxylic acid