5SY2

Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

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	2006-08-31
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	137.540, 137.540, 137.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.250
R-factor	0.1866
Rwork	0.185
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.339
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	50.000	2.320
High resolution limit [Å]	2.250	5.150	2.250
Rmerge	0.081	0.038	0.508
Number of reflections	41044
<I/σ(I)>	9.9
Completeness [%]	99.6	99.8	98.6
Redundancy	5.9	6.2	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	23% PEG600, 0.06M citrate, 0.04M citric acid