8TD6

Structure of PYCR1 complexed with NADH and 2-(Methylthio)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	2022-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.578, 178.922, 87.910
Unit cell angles	90.00, 106.72, 90.00

Refinement procedure

Resolution	71.260 - 2.080
R-factor	0.1886
Rwork	0.187
R-free	0.22150
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.949
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]	91.140	2.120
High resolution limit [Å]	2.080	2.080
Rmerge	0.107	1.353
Rmeas	0.124	1.552
Rpim	0.061	0.753
Total number of observations	379313	19638
Number of reflections	94785	4677
<I/σ(I)>	10.4	1.1
Completeness [%]	96.9
Redundancy	4	4.2
CC(1/2)	0.996	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 400 mM Li2SO4, 17% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 2 mM NADH and 10 mM 2-(Methylthio)acetic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM 2-(Methylthio)acetic acid