6EAX
Crystallographic structure of the cyclic hexapeptide 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 | 2016-05-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.20005 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.585, 63.544, 68.754 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.330 - 1.189 |
| R-factor | 0.1433 |
| Rwork | 0.143 |
| R-free | 0.15600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ru4 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.117 |
| 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] | 23.330 | 1.232 |
| High resolution limit [Å] | 1.189 | 1.189 |
| Number of reflections | 84816 | 7097 |
| <I/σ(I)> | 22.15 | 3.45 |
| Completeness [%] | 97.0 | 82 |
| Redundancy | 4.7 | 2.1 |
| CC(1/2) | 0.999 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.1 M Sodium cacodylate 30% w/v polyethylene glycol 8000 |
