6F7X
Crystal structure of dimethylated RSL - cucurbit[7]uril complex, F432 form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-07-26 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | F 4 3 2 |
Unit cell lengths | 200.550, 200.550, 200.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.910 - 2.420 |
R-factor | 0.1784 |
Rwork | 0.176 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bt9 chain A |
RMSD bond length | 0.010 |
RMSD bond angle | 1.404 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.910 | 70.910 | 2.510 |
High resolution limit [Å] | 2.420 | 9.060 | 2.420 |
Rmerge | 0.165 | 0.054 | 0.537 |
Rmeas | 0.175 | 0.060 | 0.572 |
Rpim | 0.058 | 0.024 | 0.192 |
Number of reflections | 13677 | 313 | 1416 |
<I/σ(I)> | 13.2 | ||
Completeness [%] | 99.8 | 96.8 | 100 |
Redundancy | 8.9 | 7.5 | 8.6 |
CC(1/2) | 0.991 | 0.973 | 0.885 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% PEG 3350 100 mM Bis-Tris pH 5.5 |