7QPM

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	2008-01-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	49.260, 81.660, 159.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.560 - 2.400
R-factor	0.17785
Rwork	0.174
R-free	0.24952
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t9r
RMSD bond length	0.008
RMSD bond angle	1.479
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.560	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.124	0.552
Number of reflections	25490	2650
<I/σ(I)>	13.2	3.7
Completeness [%]	98.6
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Hepes, 18% PEG3350