5I6A
bicyclo[3.3.2]decapeptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.73 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 12.826, 23.446, 41.899 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.460 - 0.813 |
| R-factor | 0.0617 |
| Rwork | 0.061 |
| R-free | 0.07660 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.169 |
| RMSD bond angle | 12.651 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | SHELXD |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.500 | 0.830 |
| High resolution limit [Å] | 0.810 | 0.810 |
| Rmerge | 0.070 | 0.260 |
| Number of reflections | 12759 | |
| <I/σ(I)> | 21.1 | 4.3 |
| Completeness [%] | 95.4 | 64.7 |
| Redundancy | 10.6 | |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | sodium acetate trihydrate, 2.0 M ammonium sulphate |
