2BD8

Porcine pancreatic elastase complexed with beta-casomorphin-7 and Arg-Phe at pH 5.0 (50 min soak) 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	2005-07-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	50.544, 57.781, 74.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.700
R-factor	0.176
Rwork	0.173
R-free	0.22000
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	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.046	0.169
Number of reflections	24742
<I/σ(I)>	21.8	5.3
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 ARG-PHE (2 MG) IN 250MM SODIUM ACETATE (PH 5.0) (5 MICROLITRES) FOR 50 MIN, VAPOR DIFFUSION, HANGING DROP, temperature 294K