9Q45

Quaternary complex of PYCR1 with the allosteric inhibitor 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid in a remote site and NADH and (S)-tetrahydrofuran-2-carboxylic acid in the active site

This is a non-PDB format compatible entry.

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	2025-02-08
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97920
Spacegroup name	C 1 2 1
Unit cell lengths	111.040, 179.738, 88.217
Unit cell angles	90.00, 106.77, 90.00

Refinement procedure

Resolution	55.570 - 1.790
R-factor	0.1981
Rwork	0.197
R-free	0.22530
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.851
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.510	1.820
High resolution limit [Å]	1.790	1.790
Number of reflections	304360	7661
<I/σ(I)>	8.6	1.4
Completeness [%]	99.4
Redundancy	6.9
CC(1/2)	0.997	0.257

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Resevoir contained 340-400 mM Li2SO4, 12-17% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 7 mM 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid, 3.5 mM NADH, and 10 mM L-tetrahydrofuroic acid. Crystal was soaked in cryobuffer containing 20% PEG 200, 44 mM 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid, and 15 mM L-tetrahydrofuroic acid