5LH8

Trypsin inhibitors for the treatment of pancreatitis - cpd 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-06-27
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	53.951, 58.024, 65.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.520 - 1.540
R-factor	0.154
Rwork	0.152
R-free	0.18200
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	65.810
High resolution limit [Å]	1.540
Number of reflections	30977
<I/σ(I)>	15.64
Completeness [%]	99.1
Redundancy	7.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	25% PEG3350, 0.2 M LISO4, 100 MM HEPES PH 7.5 Crystallization Protein Solution = 100 MG/ML IN H2O. Complex Formation Method = Soaking Crystallization Protocol = equal volumes (2ul+2ul) Crystallization Method = Vapor diffusion - Hanging drop Crystallization Temperature = 298.0 Cryo Protocol = The crystal was flash frozen in liquid nitrogen Pictures = Remarks = SAOKING WITH cpd 8 at 10 mM for 4 hours.