9Q46

Ternary complex of PYCR1 with the allosteric inhibitor 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid in two remote sites and the active site, and (S)-(-)-2-Hydroxy-3,3-dimethylbutyric 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 9M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	110.772, 180.308, 88.140
Unit cell angles	90.00, 106.52, 90.00

Refinement procedure

Resolution	45.750 - 1.750
R-factor	0.1991
Rwork	0.199
R-free	0.21660
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.852
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]	90.150	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.163	1.555
Rmeas	0.177	1.683
Rpim	0.067	0.637
Total number of observations		56027
Number of reflections	325584	8172
<I/σ(I)>	7.9	1.1
Completeness [%]	99.2
Redundancy	6.9	6.9
CC(1/2)	0.995	0.302

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 21 mM 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid and 10 mM (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid