3T62
Crystal structure of recombinant Kunitz Type serine protease Inhibitor-1 from the Caribbean Sea anemone Stichodactyla helianthus in complex with bovine chymotrypsin
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 | 2010-10-02 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.5 |
| Spacegroup name | H 3 |
| Unit cell lengths | 199.706, 199.706, 54.572 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.508 - 2.000 |
| R-factor | 0.1913 |
| Rwork | 0.190 |
| R-free | 0.23290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mtn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.088 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.216 | 2.100 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.087 | 0.043 |
| Number of reflections | 55522 | |
| <I/σ(I)> | 10.2 | 2.4 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.2 M ammonium sulfate, 30% PEG8000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
