2BD5

Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ser at pH 5 and immersed in pH 9 buffer for 30 seconds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	127
Detector technology	IMAGE PLATE
Collection date	2005-06-23
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	50.655, 57.585, 74.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.800
R-factor	0.176
Rwork	0.174
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3est
RMSD bond length	0.019
RMSD bond angle	1.746
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.700	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.181
Number of reflections	20837
<I/σ(I)>	20.3	5.1
Completeness [%]	99.9	100
Redundancy	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	294	25MM SODIUM SULPHATE, 25MM SODIUM ACETATE (PH 5.0), 25 MG/ML PPE AND 17.5 MG/ML BCM7, AND THEN SOAKED WITH LYS-SER (50 MG/ML) IN 250MM SODIUM ACETATE (PH 5.0) (5 MICROLITRES) FOR 60 MIN , VAPOR DIFFUSION, HANGING DROP, temperature 294K