4GJA

Crystal structure of renin in complex with NVP-AYL747 (compound 5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	95
Detector technology	CCD
Collection date	2004-04-15
Detector	MAR CCD 165 mm
Wavelength(s)	0.979347
Spacegroup name	P 21 3
Unit cell lengths	141.556, 141.556, 141.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.050 - 2.600
R-factor	0.1899
Rwork	0.185
R-free	0.23040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2v0z
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.050	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.065	0.407
Number of reflections	29317
<I/σ(I)>	21	2.5
Completeness [%]	99.9	99.9

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