4MYQ

Selective Inhibition of the Catalytic Domain Of Human Phosphodiesterase 4B With A-33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 42
Unit cell lengths	99.700, 99.700, 47.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.850 - 1.900
R-factor	0.19
Rwork	0.188
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g45
RMSD bond length	0.014
RMSD bond angle	1.487
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.850	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.087	0.483
Number of reflections	35759
<I/σ(I)>	12.5	2.3
Completeness [%]	97.3	86.7
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	VCID6271 PDE4 AT 7.9 MG/ML IN 20MM HEPES PH 7.5, 100 MM NACL, 1MM DTT, WITH 0.5MM A-33 AGAINST JCSG_ A10 (OPTIMIZATION SCREEN), 328.57MM POTASSIUM FORMATE, 24% W/V PEG 3350, CRYO 20% ETHYLENE GLYCOL AND 0.1MM COMPOUND, CRYSTAL TRACKING ID 232128E12, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K, temperature 289.0K