7QDJ
Racemic structure of PK-10 and PK-11
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9119 |
| Spacegroup name | C 1 2/c 1 |
| Unit cell lengths | 26.928, 19.379, 55.644 |
| Unit cell angles | 90.00, 96.61, 90.00 |
Refinement procedure
| Resolution | 15.700 - 1.440 |
| R-factor | 0.1314 |
| Rwork | 0.130 |
| R-free | 0.16790 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.026 |
| RMSD bond angle | 3.229 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | SHELXT |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.640 | 1.470 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.032 | 0.097 |
| Rmeas | 0.034 | 0.100 |
| Number of reflections | 5150 | 305 |
| <I/σ(I)> | 40.8 | 19.1 |
| Completeness [%] | 97.1 | 94.8 |
| Redundancy | 13 | 13.9 |
| CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 278 | 0.1M (Sodium malonate dibasic monohydrate, Imidazole, Boric acid), 25% w/v PEG1500 at pH 7.0 |
