1GKT

Neutron Laue diffraction structure of endothiapepsin complexed with transition state analogue inhibitor H261

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI
Synchrotron site	ILL
Beamline	LADI
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1999-11-01
Wavelength(s)	2.7-3.6
Spacegroup name	P 1 21 1
Unit cell lengths	43.100, 75.700, 42.900
Unit cell angles	90.00, 97.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.2346 *
R-free	0.27420 *
RMSD bond length	0.009
RMSD bond angle	0.014
Data reduction software	LAUEGEN
Data scaling software	SCALA
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000 *	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	0.119
Number of reflections	13548
<I/σ(I)>	5.4	1.7
Completeness [%]	84.5 *	72.6
Redundancy	3.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	4.5		AS FOR 2ER7, PH 4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	2.0 (mg/ml)
2	1	1	sodium acetate	100 (mM)	pH4.5
3	1	1	ammonium sulfate	55 (%sat)