4GJ6

Crystal structure of renin in complex with NVP-AYZ832 (compound 6a)

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	2003-12-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.97948
Spacegroup name	P 21 21 21
Unit cell lengths	67.006, 110.930, 130.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.490 - 2.580
R-factor	0.1756
Rwork	0.171
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v0z
RMSD bond length	0.010
RMSD bond angle	1.230
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]	52.500	2.690
High resolution limit [Å]	2.580	2.580
Rmerge	0.072	0.380
Number of reflections	23603
<I/σ(I)>	15	2.8
Completeness [%]	75.8	68.1

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