5T4S

Novel Approach of Fragment-Based Lead Discovery applied to 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	2006-08-06
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.0
Spacegroup name	P 21 3
Unit cell lengths	139.927, 139.927, 139.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.640
R-factor	0.2076
Rwork	0.205
R-free	0.25810
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
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	2.730
High resolution limit [Å]	2.640	5.690	2.640
Rmerge	0.073	0.052	0.565
Total number of observations	135521
Number of reflections	27163
<I/σ(I)>	13.5
Completeness [%]	99.9	99.7	100
Redundancy	5	5.2	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	26% PEG600, 0.06M citrate, 0.04M citric acid