6EAV
Crystallographic structure of the cyclic heptapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 4(1) 2(1) 2
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 | 2017-04-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.30004 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 54.256, 54.256, 181.195 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.276 - 1.391 |
| R-factor | 0.1448 |
| Rwork | 0.144 |
| R-free | 0.17570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ru4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.974 |
| 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] | 29.280 | 1.441 |
| High resolution limit [Å] | 1.391 | 1.391 |
| Number of reflections | 55092 | 36502 |
| <I/σ(I)> | 21.79 | 1.81 |
| Completeness [%] | 99.0 | 94 |
| Redundancy | 13.6 | 7.2 |
| CC(1/2) | 1.000 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.2 M Sodium Cacodylate 30% w/v Polyethylene Glycol 8000 |
