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 |