4GJD

Crystal structure of renin in complex with NVP-BGQ311 (compound 12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-11
Detector	MAR CCD 165 mm
Wavelength(s)	0.95577
Spacegroup name	P 21 3
Unit cell lengths	141.917, 141.917, 141.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 2.650
R-factor	0.1844
Rwork	0.180
R-free	0.22510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2v0z
RMSD bond length	0.010
RMSD bond angle	1.220
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]	47.300	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.097	0.480
Number of reflections	27679
<I/σ(I)>	15.4	2.2
Completeness [%]	99.2	99.9
Redundancy	4	3.9

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