9P0R

Structure of PYCR1 complexed with the allosteric inhibitor 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-08
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	110.933, 180.804, 87.945
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	47.620 - 1.490
R-factor	0.1962
Rwork	0.195
R-free	0.22080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.809
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]	47.620	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.089	2.055
Rmeas	0.096	2.238
Rpim	0.036	0.871
Total number of observations		68000
Number of reflections	508672	10743
<I/σ(I)>	15.9	0.9
Completeness [%]	95.8
Redundancy	7	6.3
CC(1/2)	0.999	0.378

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 mM HEPES at pH 7.5. Enzyme solution contained 25 mM 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid. Crystal was soaked in cryobuffer containing 20% PEG 200 and 50 mM 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid.