1UTM

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	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	295
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	74.941, 85.085, 32.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.500
R-factor	0.189
Rwork	0.189
R-free	0.21700
Structure solution method	OTHER
RMSD bond length	0.011
RMSD bond angle	1.756
Data reduction software	DENZO
Data scaling software	SCALA
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000
High resolution limit [Å]	1.500
Rmerge	0.048	0.271
Total number of observations	111508 *
Number of reflections	32883
<I/σ(I)>	10.1	2.8
Completeness [%]	97.9	93.4
Redundancy	3.39

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	37 *	pH 6.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	0.7 (M)
2	1	reservoir		10 (mM)
3	1	reservoir	sodium citrate-phosphate	50 (mM)	pH6.0
4	1	drop	protein	10 (mg/ml)