6ZUK
Crystal structure of dimethylated RSL-N23H/G68H (RSL-B6) in complex with cucurbit[7]uril and zinc
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 | 2020-01-25 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.98013 |
| Spacegroup name | P 1 |
| Unit cell lengths | 50.482, 50.631, 74.807 |
| Unit cell angles | 71.12, 83.15, 60.13 |
Refinement procedure
| Resolution | 43.720 - 2.030 |
| R-factor | 0.2212 |
| Rwork | 0.220 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6F7W polyalanine |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.490 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.720 | 43.720 | 2.140 |
| High resolution limit [Å] | 2.028 | 6.410 | 2.030 |
| Rmerge | 0.106 | 0.070 | 0.463 |
| Rmeas | 0.126 | 0.083 | 0.542 |
| Rpim | 0.067 | 0.044 | 0.280 |
| Total number of observations | 4452 | 20397 | |
| Number of reflections | 38198 | 1220 | 5516 |
| <I/σ(I)> | 7.3 | 15.1 | 2.4 |
| Completeness [%] | 97.2 | 98.1 | 96.9 |
| Redundancy | 3.6 | 3.6 | 3.7 |
| CC(1/2) | 0.988 | 0.988 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 3% PEG 8000, 0.1 M BIS-TRIS-HCl pH 7.0, 0.1 M magnesium chloride |
