6WP9
AvaR1 bound to Avenolide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-09-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.435, 232.525, 87.652 |
| Unit cell angles | 90.00, 92.67, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.000 |
| R-factor | 0.2008 |
| Rwork | 0.199 |
| R-free | 0.24120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wp7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.477 |
| Data reduction software | HKL-2000 |
| Data scaling software | autoPROC |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 116595 | 11301 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 97.8 | 95.6 |
| Redundancy | 4.8 | |
| CC(1/2) | 0.992 | 0.998 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 277 | 23% PEG3350 and 0.1M sodium acetate trihydrate pH 4.5 |
