4GJ7

Crystal structure of renin in complex with NVP-BCA079 (compound 12a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-07-26
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	141.476, 141.476, 141.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.630 - 2.800
R-factor	0.1845
Rwork	0.180
R-free	0.22000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2v0z
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.630	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.090	0.486
Number of reflections	23520
<I/σ(I)>	14.1	1.7
Completeness [%]	99.7	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K