4Z2B

The structure of human PDE12 residues 161-609 in complex with GSK3036342A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	56.309, 66.532, 124.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.300 - 1.800
R-factor	0.1827
Rwork	0.181
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ng0
RMSD bond length	0.010
RMSD bond angle	0.980
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.882	1.800
Rmerge	0.054	0.053	0.266
Rmeas		0.058	0.332
Rpim		0.023	0.195
Number of reflections	40745
<I/σ(I)>	15.2
Completeness [%]	91.9	98.2	66.1
Redundancy	4.8	6.3	2.1
CC(1/2)		0.997	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.1M Tris Ph 8.5 15% Peg20000 25% Ethylene Glycol