2BDB

Porcine pancreatic elastase complexed with Asn-Pro-Ile and Ala-Ala 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	2005-06-16
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	50.463, 57.663, 74.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.460 - 1.700
R-factor	0.165
Rwork	0.163
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3est
RMSD bond length	0.013
RMSD bond angle	1.371
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.460	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.034	0.144
Number of reflections	24480
<I/σ(I)>	24.8	8.2
Completeness [%]	99.9	99.9
Redundancy	3.6	3.5

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 NPI, AND THEN SOAKED WITH Ala-Ala (2 MG) IN 250MM SODIUM ACETATE (PH 5.0) (5 MICROLITRES) FOR 30 MIN, VAPOR DIFFUSION, HANGING DROP, temperature 294K