4RYG

RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR

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	2005-02-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97865
Spacegroup name	P 21 3
Unit cell lengths	141.674, 141.674, 141.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 2.650
R-factor	0.187
Rwork	0.183
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.720
High resolution limit [Å]	2.650
Number of reflections	27515
Completeness [%]	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K