4PYV

Crystal structure of renin in complex with compound4

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	141.898, 141.898, 141.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.780 - 2.650
R-factor	0.2049
Rwork	0.201
R-free	0.24130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.780	2.750
High resolution limit [Å]	2.650	2.650
Number of reflections	27773
Completeness [%]	99.5	99.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	REMARK: HANGING DROP, VAPOR DIFFUSION, 20 DEG C, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 31.7 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.5, 400 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR AND 10% DMSO FOR 30 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL., VAPOR DIFFUSION, HANGING DROP, temperature 298K