2ANW

Expression, crystallization and three-dimensional structure of the catalytic domain of human plasma kallikrein: Implications for structure-based design of protease inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	138
Detector technology	CCD
Collection date	2004-07-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	79.886, 63.190, 50.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.850
R-factor	0.2211
Rwork	0.221
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	hepsin PDB ENTRY 1P57
RMSD bond length	0.018
RMSD bond angle	3.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	XTALVIEW

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.850
Rmerge	0.049
Number of reflections	22313
<I/σ(I)>	24.4
Completeness [%]	99.3
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	0.5 microliter of the protein solution and 0.5 microliter of the reservoir solution (25% PEG 6000 , 0.10 M MES pH 6.5)., VAPOR DIFFUSION, HANGING DROP, temperature 290.0K