8TD2

Structure of PYCR1 complexed with NADH and cyclobutane-1,1-dicarboxylic 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	111.497, 180.567, 88.169
Unit cell angles	90.00, 106.64, 90.00

Refinement procedure

Resolution	61.680 - 1.650
R-factor	0.1676
Rwork	0.167
R-free	0.18480
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.882
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]	91.940	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.046	0.450
Rmeas	0.054	0.520
Rpim	0.027	0.257
Total number of observations	759964	38919
Number of reflections	197620	9816
<I/σ(I)>	16.6	2.9
Completeness [%]	99.0
Redundancy	3.8	4
CC(1/2)	0.998	0.851

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 Cyclobutane-1,1-dicarboxylic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 125 mM Cyclobutane-1,1-dicarboxylic acid