6GGJ
Crystal 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) | 0.9184 |
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 | 0.1856 |
Rwork | 0.183 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4omg |
RMSD bond length | 0.007 |
RMSD bond angle | 0.845 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
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 | 0.920 |
Number of reflections | 33594 | 2485 |
<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, SITTING DROP | 291.15 | 26% (v/v) polyethylene glycol 4000, 100 mM Tris at pH 8.5, 150 mM MgCl2 |