8TDC

Structure of PYCR1 complexed with NADH and 1,3-dithiane-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	111.863, 180.966, 88.180
Unit cell angles	90.00, 107.09, 90.00

Refinement procedure

Resolution	61.670 - 1.800
R-factor	0.195
Rwork	0.194
R-free	0.21950
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.908
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]	92.050	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.096	1.506
Rmeas	0.105	1.633
Rpim	0.040	0.624
Total number of observations	1064795	45850
Number of reflections	153491	6986
<I/σ(I)>	13.7	1.1
Completeness [%]	99.0
Redundancy	6.9	6.6
CC(1/2)	0.994	0.498

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 380 mM Li2SO4, 17% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 20 mM 1,3-dithiane-2-carboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM 1,3-dithiane-2-carboxylic acid