5HSV
X-Ray structure of a CypA-Alisporivir complex at 1.5 angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.904, 68.443, 71.952 |
| Unit cell angles | 115.12, 103.17, 93.96 |
Refinement procedure
| Resolution | 36.248 - 1.500 |
| R-factor | 0.1672 |
| Rwork | 0.166 |
| R-free | 0.18980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cwa |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.844 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 36.248 | 36.250 | 1.160 |
| High resolution limit [Å] | 1.140 | 6.230 | 1.140 |
| Rmerge | 0.114 | 0.048 | 3.225 |
| Rmeas | 0.052 | 3.912 | |
| Rpim | 0.019 | 2.179 | |
| Total number of observations | 9902 | 680 | |
| Number of reflections | 159748 | ||
| <I/σ(I)> | 7.2 | 28.3 | 0.3 |
| Completeness [%] | 69.3 | 99.4 | 2.6 |
| Redundancy | 6.2 | 7.1 | 2.3 |
| CC(1/2) | 0.999 | 0.998 | 0.131 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8.5 | 298 | 0.1 M tris pH 8.5, 0.2 M MgCl2, 20% PEG 8000 |
