6R8L
Human Cyclophilin D in complex with 1-((1S,9S,10S)-10-Hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ylmethyl)-3- {2-[(R)-2-(2-methylsulfanyl-phenyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-urea
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 | 2014-06-18 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.82655 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 57.151, 57.151, 115.386 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.210 - 1.640 |
| R-factor | 0.1759 |
| Rwork | 0.173 |
| R-free | 0.20280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4j5b |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.210 | 1.890 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.047 | 0.478 |
| Number of reflections | 23444 | 7936 |
| <I/σ(I)> | 14.79 | 2.13 |
| Completeness [%] | 96.8 | 96.9 |
| Redundancy | 2.73 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | PEG 3350 |
