2BD3

Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ala-NH2 at pH 5.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	127
Detector technology	IMAGE PLATE
Collection date	2005-06-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 21 21 21
Unit cell lengths	50.407, 57.908, 74.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.900 - 1.600
R-factor	0.172
Rwork	0.170
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3est
RMSD bond length	0.015
RMSD bond angle	1.508
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.900	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.036	0.113
Number of reflections	29238
<I/σ(I)>	28.7	11.8
Completeness [%]	99.0	97.7
Redundancy	4.3	4.2

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-Ala-NH2 (50MG/ML) IN 250MM SODIUM ACETATE (PH 5.0) (5 MICROLITRES) FOR 30 MIN, VAPOR DIFFUSION, HANGING DROP, temperature 294K