5KOQ

Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-28
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	138.562, 138.562, 138.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.2063
Rwork	0.204
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.272
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.780
High resolution limit [Å]	2.700	6.180	2.700
Rmerge	0.071	0.027	0.721
Total number of observations	145758
Number of reflections	24640
<I/σ(I)>	11.6
Completeness [%]	100.0	99.9	100
Redundancy	5.9	5.8	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	23% PEG600, 100 mM citric acid