1OEX

Atomic Resolution Structure of Endothiapepsin in Complex with a Hydroxyethylene Transition State Analogue Inhibitor H261

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	42.580, 74.510, 42.350
Unit cell angles	90.00, 97.56, 90.00

Refinement procedure

Resolution	100.000 - 1.100
R-factor	0.14
R-free	0.17800
Structure solution method	OTHER
RMSD bond length	0.013
RMSD bond angle	0.028
Data reduction software	MOSFLM
Data scaling software	Agrovata
Phasing software	SHELXL-97
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.600	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.125	0.320
Number of reflections	105807
<I/σ(I)>	9.8	4.8
Completeness [%]	99.8	99.5
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		BATCH METHOD WITH ENZYME AT A CONCENTRATION OF 2 MG/ML IN 100 MM SODIUM ACETATE BUFFER AT PH 4.6 (MOEWS AND BUNN, 1970). CRYSTALS LEFT TO GROW FOLLOWING SLOW ADDITION OF AMMONIUM SULPHATE TO FINAL CONCENTRATION OF 0.35 G/ML (55% SATURATION).