7BBT
Structure of cytochrome c in complex with a p-benzyl-sulfonato-calix[8]arene-PEG pseudorotaxane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-21 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.98009 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.851, 70.215, 70.175 |
| Unit cell angles | 90.00, 102.93, 90.00 |
Refinement procedure
| Resolution | 50.570 - 3.023 |
| R-factor | 0.2346 |
| Rwork | 0.233 |
| R-free | 0.26060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6rsl |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.650 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.570 | 50.570 | 3.190 |
| High resolution limit [Å] | 3.020 | 9.560 | 3.020 |
| Rmerge | 0.222 | 0.060 | 1.153 |
| Rmeas | 0.241 | 0.067 | 1.262 |
| Rpim | 0.093 | 0.029 | 0.504 |
| Total number of observations | 73389 | 1989 | 10093 |
| Number of reflections | 10928 | 382 | 1650 |
| <I/σ(I)> | 8.9 | 14.6 | 3 |
| Completeness [%] | 96.3 | 98.7 | 99.8 |
| Redundancy | 6.7 | 5.2 | 6.1 |
| CC(1/2) | 0.991 | 0.995 | 0.855 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20 % PEG 3350 200mM Ammonium formate |
