3Q6E
Human insulin in complex with cucurbit[7]uril
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97947 |
| Spacegroup name | I 41 3 2 |
| Unit cell lengths | 116.534, 116.534, 116.534 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.470 - 2.050 |
| R-factor | 0.211 |
| Rwork | 0.206 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mso |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.078 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Number of reflections | 8778 | |
| <I/σ(I)> | 35.7 | 5.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 11.6 | 11.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 298 | 40 uM Q7, 40 uM insulin, 10 mM sodium phosphate, 4 mM EDTA, 1 mM lysine, EVAPORATION, temperature 298K, pH 7.0 |
