9UJ1
Crystal Structure of AKR1C3 in Complex with an Osthole-Derived Inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | RIGAKU MICROMAX-003 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-03 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.678, 87.665, 75.546 |
| Unit cell angles | 90.00, 102.54, 90.00 |
Refinement procedure
| Resolution | 23.330 - 2.150 |
| R-factor | 0.1918 |
| Rwork | 0.189 |
| R-free | 0.24310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.846 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev.5306) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.330 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 33757 | 3382 |
| <I/σ(I)> | 9.24 | |
| Completeness [%] | 99.9 | |
| Redundancy | 5.1 | |
| CC(1/2) | 0.993 | 0.891 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 277 | 15%~18% PEG8000, 140 mM NaCl, 100 mM MES (PH 6.0) |
