3M7Q

Crystal structure of recombinant Kunitz Type serine protease Inhibitor-1 from the Caribbean sea anemone stichodactyla helianthus in complex with bovine pancreatic trypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	58.279, 66.551, 70.937
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.15938
Rwork	0.158
R-free	0.18847
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shi
RMSD bond length	0.007
RMSD bond angle	0.955
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.217
Number of reflections	30937
<I/σ(I)>	26.5	9
Completeness [%]		97.8
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	288.15	25% PEG 3350, 0.2M magnesium chloride hexahydrate, 0.1M Bis-Tris, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 288.15K