3OQF

Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	143.220, 143.220, 143.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.610 - 2.780
R-factor	0.1809
Rwork	0.180
R-free	0.20130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	BUSTER-TNT (BUSTER 2.9.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.610	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.138	0.397
Number of reflections	24795
<I/σ(I)>		3.4
Completeness [%]		100
Redundancy	4.8	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.05M CITRATE PH=4.5, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOR DIFFUSION, HANGING DROP, temperature 298K