2CMY

Crystal complex between bovine trypsin and Veronica hederifolia trypsin inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-05
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	60.657, 63.928, 71.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 2.250
R-factor	0.196
Rwork	0.194
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sfi
RMSD bond length	0.022
RMSD bond angle	1.887
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.730	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.120	0.590
Number of reflections	13342
<I/σ(I)>	11.9	1.4
Completeness [%]	97.5	84.9
Redundancy	4.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		CRYSTALS OF TRYPSIN WERE GROWN IN 2.5M AMMONIUM SULPHATE, 6MM CALCIUM CHLORIDE, 0.1M TRIS PH 8.15, 60MM BENZAMIDINE. THEY WERE BACKSOAKED IN 0.1M NA PHOSPHATE PH 5.8, 2.5M AMMONIUM SULPHATE TO REMOVE BENZAMIDINE. CRYSTALS WERE MOVED TO 2.5M AMMONIUM SULPHATE, 1MM CALCIUM CHLORDIE, 0.1M TRIS PH 8 AND PEPTIDE INHIBITOR ADDED AT 10MM AND INCUBATED FOR 16 HOURS.