9RP0
Ensemble refined structure of CotB2 in complex with 2-fluoro-3,7,18-dolabellatriene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-10-01 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.885, 98.722, 105.862 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.420 - 1.800 |
| R-factor | 0.1663 |
| Rwork | 0.165 |
| R-free | 0.19500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.348 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.420 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.114 | 1.114 |
| Number of reflections | 61262 | 3769 |
| <I/σ(I)> | 14.4 | |
| Completeness [%] | 99.6 | 98.8 |
| Redundancy | 6.6 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 30% (v/v) polyethylene glycol 400, 100 mM HEPES at pH 7.5 and 200 mM MgCl2 |
