6T8P

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	2018-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99995
Spacegroup name	P 21 21 21
Unit cell lengths	87.057, 96.936, 116.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.450 - 2.020
R-factor	0.1797
Rwork	0.178
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tf5
RMSD bond length	0.012
RMSD bond angle	1.674
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0155)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.450	2.270
High resolution limit [Å]	2.020	2.020
Rmerge	0.085	0.442
Rmeas	0.107	0.023
Number of reflections	62074	202
<I/σ(I)>	10.63	0.4686
Completeness [%]	95.3	97.1
Redundancy	2.4	2.4
CC(1/2)	0.995	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, ammonium iodide