5ML4

The crystal structure of PDE6D in complex to inhibitor-7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-03-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 32 2 1
Unit cell lengths	55.950, 55.950, 115.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.980 - 2.400
R-factor	0.1886
Rwork	0.185
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t5g
RMSD bond length	0.013
RMSD bond angle	1.466
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.980	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.161	0.850
Number of reflections	8200
<I/σ(I)>	17.1	3.6
Completeness [%]	99.9	99.9
Redundancy	11	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	1.4 M NaOAc, 0.1 M NaCAC, pH 6.8