3Q5H

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	2006-08-04
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	54.650, 97.850, 149.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.920 - 2.160
R-factor	0.22619
Rwork	0.224
R-free	0.26839
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gw5
RMSD bond length	0.020
RMSD bond angle	1.953
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]	48.930
High resolution limit [Å]	2.160
Rmerge	0.086
Number of reflections	41821
<I/σ(I)>	18.31
Completeness [%]	95.6
Redundancy	5

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% PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K