4GJC

Crystal structure of renin in complex with NVP-BCH965 (compound 9)

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	2004-09-23
Detector	MAR CCD 165 mm
Wavelength(s)	0.979334
Spacegroup name	P 21 3
Unit cell lengths	141.734, 141.734, 141.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.610 - 2.400
R-factor	0.187
Rwork	0.183
R-free	0.22160
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]	44.800	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.053	0.457
Number of reflections	36651
<I/σ(I)>	20.1	1.5
Completeness [%]	98.1	92.1

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