3Q4B

Clinically Useful Alkyl Amine Renin Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-14
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	54.430, 98.058, 148.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.810 - 2.190
R-factor	0.21196
Rwork	0.209
R-free	0.26252
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gw5
RMSD bond length	0.019
RMSD bond angle	1.820
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	24.810
High resolution limit [Å]	2.190
Rmerge	0.107
Number of reflections	35647
<I/σ(I)>	17.78
Completeness [%]	89.6
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		278	0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3350, 5 mg/ml renin, 1 mM inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K