4MSH

Crystal Structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3-dihydro-1,3-benzothiazol-2-amine)

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	2011-03-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	50.005, 82.068, 156.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 2.300
R-factor	0.23509
Rwork	0.232
R-free	0.28906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2our
RMSD bond length	0.007
RMSD bond angle	0.996
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.690	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.131	0.706
Number of reflections	20880
<I/σ(I)>	9	2.3
Completeness [%]	70.7	64.8
Redundancy	5	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	18% PEG 4450, 0.2M calcium acetate, 50mM BME, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K