8WJY
PKMYT1_Cocrystal_Cpd 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 298 |
| Detector technology | PIXEL |
| Collection date | 2022-02-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97626 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.010, 55.810, 113.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.960 - 1.880 |
| R-factor | 0.17419 |
| Rwork | 0.172 |
| R-free | 0.21718 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.586 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.960 | 1.920 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.168 | 1.213 |
| Number of reflections | 24659 | 21329 |
| <I/σ(I)> | 10 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | SM5-E1+30%Gly |
