8AYG
Crystal structure of an intramolecular i-motif at the insulin-linked polymorphic region (ILPR)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I23 |
| Synchrotron site | Diamond |
| Beamline | I23 |
| Temperature [K] | 75 |
| Detector technology | PIXEL |
| Collection date | 2021-12-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 2.4797 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.415, 51.513, 69.847 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.460 - 2.250 |
| R-factor | 0.2513 |
| Rwork | 0.249 |
| R-free | 0.29480 |
| Structure solution method | MAD |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.113 |
| Data reduction software | xia2.multiplex |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | SHELX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.420 | 47.420 | 2.320 |
| High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
| Rmerge | 0.167 | 0.124 | 1.966 |
| Rmeas | 0.169 | 0.125 | 2.014 |
| Rpim | 0.024 | 0.019 | 0.417 |
| Total number of observations | 362297 | 7448 | 14886 |
| Number of reflections | 8133 | 170 | 657 |
| <I/σ(I)> | 30.4 | 66.2 | 1.7 |
| Completeness [%] | 95.2 | 99.8 | 88 |
| Redundancy | 44.5 | 43.8 | 22.7 |
| CC(1/2) | 0.991 | 0.997 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 283.15 | 2-Methyl-2,4-pentanediol (MPD), sodium chloride, sodium cacodylate, spermine (tetrachloride) |
