5I5A
quasi racemic structure of allo-Ile7-ShK and D-ShK
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.7749 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 65.849, 17.656, 49.469 |
| Unit cell angles | 90.00, 101.61, 90.00 |
Refinement procedure
| Resolution | 48.460 - 1.200 |
| R-factor | 0.15595 |
| Rwork | 0.154 |
| R-free | 0.19533 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lfs |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.231 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.500 | 1.230 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.062 | 0.360 |
| Number of reflections | 16200 | |
| <I/σ(I)> | 7.3 | 3 |
| Completeness [%] | 91.0 | 89.9 |
| Redundancy | 4.2 | 4.2 |
| CC(1/2) | 0.954 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 292 | 2.1 M D/L-Malic acid NaCl |
