3S8J

Crystal structure of a papaya latex serine protease inhibitor (PPI) at 2.6A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-04
Detector	MAR CCD 165 mm
Wavelength(s)	0.9150
Spacegroup name	P 31
Unit cell lengths	74.699, 74.699, 78.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.966 - 2.600
R-factor	0.1532
Rwork	0.150
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.236
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.110
Number of reflections	15065
<I/σ(I)>	24.4
Completeness [%]	100.0	100
Redundancy	11.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.5 M sodium formate, 0.1 M sodium acetate, 0.1 M ammonium sulphate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K