5HNU
Crystal Structure of AKR1C3 complexed with octyl gallate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-09-23 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.666, 81.826, 76.013 |
| Unit cell angles | 90.00, 102.07, 90.00 |
Refinement procedure
| Resolution | 74.330 - 2.000 |
| R-factor | 0.1975 |
| Rwork | 0.195 |
| R-free | 0.23900 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.848 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.333 | 25.606 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.042 | 0.613 | |
| Rmeas | 0.155 | ||
| Rpim | 0.056 | 0.016 | 0.274 |
| Total number of observations | 290793 | 9422 | 32763 |
| Number of reflections | 39459 | ||
| <I/σ(I)> | 11.4 | 36.3 | 2.8 |
| Completeness [%] | 99.9 | 98.6 | 99.9 |
| Redundancy | 7.4 | 7.4 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | PEG 8000, NaCl, MES |
