6EAT
Crystallographic structure of the cyclic nonapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-31 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.20011 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.834, 61.569, 67.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.917 - 1.149 |
| R-factor | 0.1441 |
| Rwork | 0.144 |
| R-free | 0.15450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ru4 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.453 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.917 | 1.190 |
| High resolution limit [Å] | 1.149 | 1.149 |
| Number of reflections | 83153 | 6078 |
| <I/σ(I)> | 30.21 | 1.54 |
| Completeness [%] | 94.0 | 69 |
| Redundancy | 14 | 5.6 |
| CC(1/2) | 1.000 | 0.651 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.1 M Hepes sodium 1 M Monohydrate lithium sulfate |
