1UTQ

Trypsin specificity as elucidated by LIE calculations, X-ray structures and association constant measurements

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 31 2 1
Unit cell lengths	54.510, 54.510, 107.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 1.150
R-factor	0.1377
R-free	0.18750
Structure solution method	OTHER
RMSD bond length	0.015
RMSD bond angle	0.032
Data reduction software	DENZO
Data scaling software	SCALA
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000
High resolution limit [Å]	1.150
Rmerge	0.054	0.353
Number of reflections	62502
<I/σ(I)>	6.4	2.1
Completeness [%]	94.6	85.7
Redundancy	9.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		pH 8.00