8TDD

Structure of PYCR1 complexed with NADH and 2-(furan-2-yl)acetic 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	2022-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	111.088, 180.470, 88.101
Unit cell angles	90.00, 106.63, 90.00

Refinement procedure

Resolution	91.680 - 1.910
R-factor	0.1686
Rwork	0.167
R-free	0.19740
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.873
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]	91.680	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.056	0.516
Rmeas	0.065	0.597
Rpim	0.032	0.296
Total number of observations	497611	24463
Number of reflections	127577	6273
<I/σ(I)>	14.6	2.4
Completeness [%]	99.5
Redundancy	3.9	3.9
CC(1/2)	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 380 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 18 mM 2-(furan-2-yl)acetic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 2-(furan-2-yl)acetic acid