8TDB

Structure of PYCR1 complexed with NADH and 1-hydroxyethane-1-sulfonate

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	111.730, 180.678, 88.011
Unit cell angles	90.00, 106.26, 90.00

Refinement procedure

Resolution	71.460 - 2.300
R-factor	0.2118
Rwork	0.211
R-free	0.24960
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.962
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]	71.460	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.124	1.057
Rmeas	0.145	1.220
Rpim	0.075	0.602
Total number of observations		18208
Number of reflections	136358	4548
<I/σ(I)>	8.5	1.5
Completeness [%]	98.1
Redundancy	3.8	4
CC(1/2)	0.976	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 0.01 M MgCl2, 0.1 M HEPES pH 7.5, and 24% Poly(acrylic acid sodium salt) 5,100. Enzyme solution contained 10 mM 1-hydroxyethane-1-sulfonate and 2 mM NADH. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 1-hydroxyethane-1-sulfonate