2FX4

Bovine trypsin bound by 4-piperidinebutyrate to make acylenzyme complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	280
Detector technology	IMAGE PLATE
Collection date	2004-05-05
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	63.940, 63.210, 69.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.650
R-factor	0.19
Rwork	0.188
R-free	0.19800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	3.500
Data reduction software	CrystalClear ((d*trek))
Data scaling software	CrystalClear (D*TREK (MSC/RIGAKU))
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.051	0.202
Number of reflections	34643
<I/σ(I)>		2
Completeness [%]	99.2	97.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.2	298	25-35 mg/ml protein, 10 mM benzamidine, 0.9-1.2 M Magnesium sulfate, 25-50 mM Tris-HCl, 1.0 mM CaCl2, hanging/sitting drop, 4piperidinebutyrate, pH 8.20, VAPOR DIFFUSION, temperature 298K