8K4H

Crystal structure of PDE4D complexed with benzbromarone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-03-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9790
Spacegroup name	P 21 21 21
Unit cell lengths	57.507, 79.808, 162.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.450 - 1.950
R-factor	0.2484
Rwork	0.247
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.526
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.162	0.087	0.927
Rmeas	0.169	0.091	0.963
Rpim	0.047	0.026	0.262
Total number of observations	724179
Number of reflections	55562	5891	5454
<I/σ(I)>	2.8
Completeness [%]	100.0	100	100
Redundancy	13	12.1	13.4
CC(1/2)	0.984	0.996	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 0.2 M MgCl2, 10 % (v/v) Isopropanol, 30 % (v/v) Ethylene glycol, 18 % (w/v) PEG 3350