3M35

Trypsin in complex with the inhibitor 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-08-09
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.400, 64.000, 69.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.410 - 2.200
R-factor	0.221
Rwork	0.220
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.400
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.420
High resolution limit [Å]	2.200	2.200
Number of reflections	13818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1