5DVH

Structure of the Kunitz-type cysteine protease inhibitor PCPI-3 from potato

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.918410
Spacegroup name	P 41 21 2
Unit cell lengths	76.637, 76.637, 107.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.370 - 1.800
R-factor	0.1985
Rwork	0.197
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.514
Data scaling software	XSCALE
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.370		1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.108	0.035	1.333
Number of reflections	30248
<I/σ(I)>	14.49	45.35	1.36
Completeness [%]	99.7	99.8	98
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Reservoir: 3 M sodium chloride, 0.1 M sodium acetate pH 5.5 Protein buffer and concentration: 5 mM sodium acetate pH 5.5 Protein concentration = 10 mg/ml protein:reservoir = 1:1