9P0Q

Structure of PYCR1 complexed with the allosteric inhibitor 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid

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	110.996, 181.010, 88.109
Unit cell angles	90.00, 106.65, 90.00

Refinement procedure

Resolution	55.630 - 1.740
R-factor	0.2015
Rwork	0.200
R-free	0.22470
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.860
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]	91.690	1.770
High resolution limit [Å]	1.740	1.740
Number of reflections	330196	8356
<I/σ(I)>	9.9
Completeness [%]	99.1
Redundancy	6.6
CC(1/2)	0.996	0.304

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Resevoir contained 400 mM Li2SO4, 12% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 25 mM 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid