8TD8

Structure of PYCR1 complexed with NADH and 2S-Hydroxy-3,3-dimethylbutyric 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	112.148, 180.892, 87.989
Unit cell angles	90.00, 106.71, 90.00

Refinement procedure

Resolution	55.760 - 1.710
R-factor	0.1691
Rwork	0.168
R-free	0.19290
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.909
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]	92.360	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.077	0.966
Rmeas	0.089	1.113
Rpim	0.044	0.546
Total number of observations	695901	30728
Number of reflections	172479	7799
<I/σ(I)>	10.2	1.3
Completeness [%]	95.7
Redundancy	4	3.9
CC(1/2)	0.997	0.556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 380 mM Li2SO4, 22% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 15 mM (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 25 mM (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid