4XX4

Renin in complex with (4S)-4-isopropyl-4-methyl-6-oxo-1-(3-(2-oxo-4-phenylpyrrolidin-1-yl)benzyl)tetrahydropyrimidin-2(1H)-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 3
Unit cell lengths	142.410, 142.410, 142.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.940 - 2.400
R-factor	0.2105
Rwork	0.210
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i4q
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.490
High resolution limit [Å]	2.400	5.140	2.400
Rmerge	0.090	0.059	0.428
Total number of observations	108629
Number of reflections	36079
<I/σ(I)>	17.9	10
Completeness [%]	95.5	92.9	92.4
Redundancy	3	3.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6