4NW7

PDE4 catalytic domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07809
Spacegroup name	P 42
Unit cell lengths	98.580, 98.580, 47.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.290 - 2.150
R-factor	0.158
Rwork	0.155
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.290	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.091	0.505
Number of reflections	25012
<I/σ(I)>	12.68	3
Completeness [%]	99.3	99.3
Redundancy	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	VCID6271 PDE4 AT 7.9 MG/ML IN 20MM HEPES PH 7.5, 100 MM NACL, 1MM DTT, WITH 0.5MM T-028-1 (COMPOUND #7) AGAINST JCSG_B9 OPTIMIZATION SCREEN 0.1M SODIUM CITRATE TRIBASIC / CITRIC ACID, PH 5.5, 19.45% W/V PEG 6,000, CRYO 20% ETHYLENE GLYCOL AND 0.1MM T-028-1, CRYSTAL TRACKING ID 232699H5, VAPOR DIFFUSION, SITTING DROP, temperature 289.0K