7QPF

Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-01-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.800, 82.040, 156.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 1.700
R-factor	0.2134
Rwork	0.211
R-free	0.26815
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t9r
RMSD bond length	0.007
RMSD bond angle	1.440
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.210	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.056	0.384
Number of reflections	74959	4676
<I/σ(I)>	8.2	2.1
Completeness [%]	98.0
Redundancy	3.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Hepes, 18 % w/v PEG 3350