9RP1
Ensemble refined structure of CotB2 in complex with alendronate
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 | PIXEL |
| Collection date | 2017-04-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.380, 56.460, 56.930 |
| Unit cell angles | 91.82, 101.66, 115.93 |
Refinement procedure
| Resolution | 19.830 - 2.100 |
| R-factor | 0.1751 |
| Rwork | 0.173 |
| R-free | 0.21240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.939 |
| 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] | 20.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmeas | 0.140 | 0.922 |
| Number of reflections | 33594 | 2805 |
| <I/σ(I)> | 7.6 | 1.4 |
| Completeness [%] | 99.1 | 99.1 |
| Redundancy | 3.1 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 26% (v/v) polyethylene glycol 4000, 100 mM Tris at pH 8.5, 150 mM MgCl2 |
