7TGV
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.838, 67.410, 38.455 |
| Unit cell angles | 90.00, 101.37, 90.00 |
Refinement procedure
| Resolution | 37.700 - 1.460 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.17860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bit |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.506 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.700 | 1.486 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.116 | 1.046 |
| Rmeas | 0.131 | 1.167 |
| Rpim | 0.060 | 0.507 |
| Number of reflections | 31004 | 1557 |
| <I/σ(I)> | 9.9 | 3.8 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 4.5 | 4.8 |
| CC(1/2) | 0.994 | 0.574 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | 28% PEG 3350 0.5 M KH2PO4 Protein and inhibitor were mixed in ratio 1:3 1 uL of protein:inhibitor complex was mixed with 1 uL mother liquor |
