6NJH

Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-48

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	81.640, 82.070, 116.530
Unit cell angles	90.00, 110.23, 90.00

Refinement procedure

Resolution	19.910 - 2.150
R-factor	0.174
Rwork	0.172
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.552
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.085	0.504
Number of reflections	76922	5715
<I/σ(I)>	11.59	2.6
Completeness [%]	97.6	98.4
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	4.6MG/ML VCID7620 + 0.5MM T-048-1 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214013) AGAINST SPARSE MATRIX CONDITION MORPHEUS C4, 12.5% W/V PEG1,000 , 12.5% W/V PEG3,350 , 12.5% W/V MPD , 0.03M NPS (SODIUM NITRATE, DISODIUM HYDROGEN PHOSPHATE, AMMONIUM SULFATE), 0.1M MES/IMIDAZOLE PH 6.5, CRYO-PROTECTED - DIRECT (QYM9-2), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K