9RP6

Crystal structure of covalent PDE6delta adduct modified by compound 13b

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-22
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.00
Spacegroup name	P 32 2 1
Unit cell lengths	55.650, 55.650, 115.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.190 - 1.800
R-factor	0.2064
Rwork	0.205
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.698
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.190	48.190	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.096	0.034	2.127
Rmeas	0.099	0.035	2.188
Number of reflections	19921	264	1443
<I/σ(I)>	17.71
Completeness [%]	100.0
Redundancy	19.56
CC(1/2)	1.000	1.000	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M NaOAc, pH = 4.71, 5.6% w/v PEG4000, 30% v/v glycerol