8TD7

Structure of PYCR1 complexed with 2S-hydroxy-3-methylbutyric acid

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	2023-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	109.848, 179.347, 87.990
Unit cell angles	90.00, 106.67, 90.00

Refinement procedure

Resolution	90.760 - 1.610
R-factor	0.1743
Rwork	0.173
R-free	0.19430
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.845
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]	90.760	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.049	0.981
Rmeas	0.058	1.147
Rpim	0.029	0.586
Total number of observations	774215	36801
Number of reflections	205851	10228
<I/σ(I)>	13.6	1.3
Completeness [%]	98.1
Redundancy	3.8	3.6
CC(1/2)	0.998	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 300 mM Li2SO4, 19% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM (S)-(+)-2-hydroxy-3-methylbutyric acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 125 mM (S)-(+)-2-hydroxy-3-methylbutyric acid