3E16

X-ray structure of human prostasin in complex with Benzoxazole warhead peptidomimic, lysine in P3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-28
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	53.253, 55.009, 82.799
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.819 - 1.600
R-factor	0.1875
Rwork	0.185
R-free	0.22900
Structure solution method	FOURIER SYNTHESIS
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.075	0.601
Number of reflections	30043
<I/σ(I)>	16.6	1.5
Completeness [%]	91.1	96.5
Redundancy	3.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	20% PEG-6000 buffered with 0.1M MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K