5KOT

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	2008-02-29
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	139.317, 139.317, 139.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1784
Rwork	0.177
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.332
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	2.150
High resolution limit [Å]	2.100	5.180	2.100
Rmerge	0.076	0.032	0.765
Total number of observations	365276
Number of reflections	52521
<I/σ(I)>	9.8
Completeness [%]	100.0	99.8	100
Redundancy	7	7.1	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, Ligand was soaked for 18h at 2mM