4S1G

Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95
Detector technology	CCD
Collection date	2009-10-03
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9769
Spacegroup name	P 21 3
Unit cell lengths	141.630, 141.630, 141.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.170 - 2.100
R-factor	0.2115
Rwork	0.211
R-free	0.22550
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.081	0.040
Number of reflections	55323
<I/σ(I)>	9.8	28.4	1.9
Completeness [%]	100.0	99.6	100
Redundancy	6.2	6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	17%PEG3350, 200mM NaCl , VAPOR DIFFUSION, HANGING DROP, temperature 295K