8AYP
NaK C-DI mutant with Rb+ and Ba2+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.918 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 68.171, 177.495, 68.042 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.680 - 2.100 |
R-factor | 0.2282 |
Rwork | 0.226 |
R-free | 0.26660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3e86 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.663 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.680 | 2.173 |
High resolution limit [Å] | 2.098 | 2.098 |
Rmerge | 0.115 | |
Rmeas | 0.131 | |
Rpim | 0.061 | 0.770 |
Number of reflections | 24497 | 2383 |
<I/σ(I)> | 9.03 | 0.9 |
Completeness [%] | 99.4 | 98.39 |
Redundancy | 4.4 | 4.5 |
CC(1/2) | 0.998 | 0.393 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 100 mM MES (NaOH), 40% v/v MPD (2-Methyl-2,4-pentanediol racemate) |