6GL5
Crystal Structure of dimethylated RSL - sulfonatocalix[4]arene complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2017-04-03 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.920, 67.570, 87.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.020 - 1.600 |
| R-factor | 0.1629 |
| Rwork | 0.162 |
| R-free | 0.18250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2BT9 chain A |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.415 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.940 | 45.940 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.051 | 0.030 | 0.398 |
| Number of reflections | 42850 | 319 | 1899 |
| <I/σ(I)> | 24.1 | ||
| Completeness [%] | 99.5 | 99.3 | 90.2 |
| Redundancy | 6.8 | 5.8 | 5.2 |
| CC(1/2) | 0.999 | 0.999 | 0.883 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 0.8 M ammonium sulfate, 0.1 M sodium citrate |
