6T8Q

HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 65 2 2
Unit cell lengths	144.829, 144.829, 139.653
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	125.430 - 2.510
R-factor	0.1795
Rwork	0.178
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tf5
RMSD bond length	0.011
RMSD bond angle	1.673
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.430	2.760
High resolution limit [Å]	2.510	2.510
Rmerge	0.050	0.431
Rmeas	0.107	0.023
Total number of observations	151149
Number of reflections	28843	202
<I/σ(I)>	10.63	46.86
Completeness [%]	95.9	97.2
Redundancy	4.3	4.2
CC(1/2)	0.995	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 400, cadmium chloride, sodium acetate