6NJJ

Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 1 21 1
Unit cell lengths	81.330, 82.050, 116.350
Unit cell angles	90.00, 110.01, 90.00

Refinement procedure

Resolution	45.490 - 2.300
R-factor	0.17
Rwork	0.167
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.578
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.086	0.558
Number of reflections	64038	4710
<I/σ(I)>	13.68	2.6
Completeness [%]	99.7	99.8
Redundancy	3.8	3.8
CC(1/2)	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	298	8.8MG/ML VCID7620 + 0.5MM BPN- 014770 (EBSI4045) IN A PROTEIN SOLUTION CONTAINING 10MM HEPES PH 7.5, 100MM NACL, 1MM DTT, 0.1MM ZNCL2, 0.1MM MGCL2 (BATCH 1214057) AGAINST OPTIMIZATION SCREEN TET_MPC8_JCH7 (OPT SCREEN BASED ON MORPHEUS C8 AND JCSG H7); 6.25% W/V PEG1,000, 20.91% W/V PEG3350, 6.25% W/V MPD, 0.2M AMMONIUM SULFATE, 0.1MM BIS- TRIS PH 6.3, CRYO-PROTECTED - 20% ETHYLENE GLYCOL, CRYSTAL TRACKING ID 247599D11 (WEV9-9), PH 6.30, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K