2FXR

human beta tryptase II complexed with activated ketone inhibitor CRA-29382

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	113
Detector technology	CCD
Collection date	2004-10-09
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 31
Unit cell lengths	78.202, 78.202, 165.516
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.780 - 2.500
R-factor	0.223
Rwork	0.220
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a0l
RMSD bond length	1.400
RMSD bond angle	0.007
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.780	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.101	0.557
Number of reflections	39151
Completeness [%]	99.9	98.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2mg/mL protein, 10 mM MES, pH 6.1, 2M NaCl dissolved in 0.1 M NaOAc, pH 4.6, 0.2 M ammonium sulfate, 30% PEG 1500. Crystallization drops were set up using various ratios of protein solution to crystallization solution. Crystals appropriate for diffraction studies appeared in 2-5 days at room temperature, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K