5I5B
quasi racemic structure of allo-Thr13-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 | P 1 |
| Unit cell lengths | 21.457, 24.935, 29.935 |
| Unit cell angles | 113.82, 90.42, 98.98 |
Refinement procedure
| Resolution | 27.300 - 0.900 |
| R-factor | 0.11324 |
| Rwork | 0.112 |
| R-free | 0.12753 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lfs |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.876 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.300 | 0.910 |
| High resolution limit [Å] | 0.900 | 0.900 |
| Rmerge | 0.037 | 0.284 |
| Number of reflections | 47481 | |
| <I/σ(I)> | 13.4 | 3.7 |
| Completeness [%] | 83.0 | 81.9 |
| Redundancy | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 0.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 NaCl |
