9P0S

Structure of PYCR1 complexed with the allosteric inhibitor 4-hydroxy-7-(phenylamino)naphthalene-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	2025-03-12
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97920
Spacegroup name	C 1 2 1
Unit cell lengths	109.821, 179.476, 87.904
Unit cell angles	90.00, 106.45, 90.00

Refinement procedure

Resolution	71.050 - 1.580
R-factor	0.1829
Rwork	0.182
R-free	0.19730
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.825
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]	90.840	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.090	1.300
Rmeas	0.098	1.402
Rpim	0.037	0.521
Total number of observations		75370
Number of reflections	433206	10811
<I/σ(I)>	11.7	1.5
Completeness [%]	98.9
Redundancy	6.9	7
CC(1/2)	0.998	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Resevoir contained 340 mM Li2SO4, 17% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 12 mM 4-hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 125 mM 4-hydroxy-7-(phenylamino)naphthalene-2-sulfonic acid