3Q3T

Alkyl Amine Renin Inhibitors: Filling S1 from S3

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	2004-11-16
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	54.253, 97.585, 148.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.359 - 2.600
R-factor	0.2039
Rwork	0.200
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gw5
RMSD bond length	0.016
RMSD bond angle	1.718
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.359	46.359	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.073	0.045	0.292
Number of reflections	24777
<I/σ(I)>	12.2
Completeness [%]	99.0	99.3	92
Redundancy	3.9	3.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	HANGING DROP		278	0.1 M Tris-HCl, 0.2 M ammonium sulfate, 18-26% w/v PEG3550, 5 mg/mL renin, 1 mm inhibitor, pH 7.0-8.0, HANGING DROP, temperature 278K