3HGN

Structure of porcine pancreatic elastase complexed with a potent peptidyl inhibitor FR130180 determined by neutron crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2006-09-19
Detector	NEUTRON IMAGING PLATE
Wavelength(s)	2.9
Spacegroup name	P 21 21 21
Unit cell lengths	50.937, 57.464, 75.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.169 - 1.650
R-factor	0.1973
Rwork	0.196
R-free	0.21610
Starting model (for MR)	3hgp
RMSD bond length	0.026
RMSD bond angle	3.066
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.170	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.098	0.328
Number of reflections	24296
<I/σ(I)>	11.3	3.9
Completeness [%]	88.9	77.1
Redundancy	3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.3M sodium sulphate, 0.05M D-substituted sodium acetate, pH5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.3M sodium sulphate, 0.05M D-substituted sodium acetate, pH5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K