9P0U

Structure of PYCR1 complexed with the allosteric inhibitor 7-benzamido-4-hydroxynaphthalene-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	109.602, 179.591, 88.199
Unit cell angles	90.00, 106.49, 90.00

Refinement procedure

Resolution	61.560 - 1.660
R-factor	0.1843
Rwork	0.183
R-free	0.20340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.822
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]	90.700	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.094	1.303
Rmeas	0.102	1.409
Rpim	0.038	0.530
Total number of observations		64205
Number of reflections	374809	9400
<I/σ(I)>	12	1.5
Completeness [%]	99.1
Redundancy	6.9	6.8
CC(1/2)	0.999	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Resevoir contained 400 mM Li2SO4, 13% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 12 mM 7-benzamido-4-hydroxynaphthalene-2-sulfonic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 100 mM 7-benzamido-4-hydroxynaphthalene-2-sulfonic acid