1E80

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	54.210, 74.710, 46.160
Unit cell angles	90.00, 109.46, 90.00

Refinement procedure

Resolution	30.000 - 2.050
Rwork	0.186
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ape
Data reduction software	MOSFLM
Data scaling software	ROTAVATA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.290
High resolution limit [Å]	2.050	2.050
Number of reflections	21735
<I/σ(I)>	6.5	2.2
Completeness [%]	93.1	90.5
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		BATCH METHOD PROTEIN: 10MG/ML, 50 MM AMMONIUM ACETATE PH 5.0, ~2.2 M AMMONIUM SULPHATE, 1% ACETONE. INHIBITOR WAS ADDED IN A 10:1 STOICHIOMETRIC RATIO.