5LAQ

Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	P 31 2 1
Unit cell lengths	95.737, 95.737, 85.113
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.910 - 2.400
R-factor	0.17408
Rwork	0.171
R-free	0.24084
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g45
RMSD bond length	0.013
RMSD bond angle	1.582
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.910	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.129	0.780
Number of reflections	17941
<I/σ(I)>	13	2.3
Completeness [%]	100.0	100
Redundancy	8.5	6.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	50 mM calcium acetate, 20% PEG 400, 100 mM sodium acetate