3UOU

Crystal structure of the Kunitz-type protease inhibitor ShPI-1 Lys13Leu mutant in complex with pancreatic elastase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	C 1 2 1
Unit cell lengths	132.750, 47.180, 42.680
Unit cell angles	90.00, 100.07, 90.00

Refinement procedure

Resolution	29.647 - 2.000
R-factor	0.168
Rwork	0.166
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qnj PDB ENTRY 3OFW
RMSD bond length	0.007
RMSD bond angle	1.047
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.647	2.124
High resolution limit [Å]	2.000	2.000
Rmerge	0.080
Number of reflections	17481
Completeness [%]	96.8	80.3
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	288	0.425M ammonium sulfate, 0.085M tri-sodium citrate, 0.85M Lithium sulfate, 15% glycerol, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 288K