3S8K

Crystal structure of a papaya latex serine protease inhibitor (PPI) at 1.7A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-04
Detector	MAR CCD 165 mm
Wavelength(s)	0.8073
Spacegroup name	P 21 21 21
Unit cell lengths	44.262, 81.992, 140.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.682 - 1.700
R-factor	0.1822
Rwork	0.181
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.541
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	51816
<I/σ(I)>	17.3
Completeness [%]	100.0	90.5
Redundancy	6.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.8 M ammonium sulfate, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K