9RP2
Ensemble refined structure of CotB2 F107A 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 | 2019-03-21 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.811, 98.050, 106.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.480 - 1.930 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.001 |
| 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] | 50.000 | 2.050 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 1.800 | |
| Rmeas | 0.351 | |
| Number of reflections | 50210 | 7962 |
| <I/σ(I)> | 5.11 | 1.08 |
| Completeness [%] | 99.5 | 98.8 |
| Redundancy | 6.7 | 6.9 |
| CC(1/2) | 0.990 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Tris/HCl pH 8.5 9% (w/v) PEG3350 0.1 M MgCl2 2% (v/v) MPD |
