8P59
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-03 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.912630 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.824, 59.087, 65.929 |
Unit cell angles | 90.00, 97.42, 90.00 |
Refinement procedure
Resolution | 65.377 - 1.800 |
Rwork | 0.181 |
R-free | 0.23040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.963 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.380 | 1.847 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.023 | 0.048 |
Rmeas | 0.032 | 0.066 |
Rpim | 0.022 | 0.045 |
Number of reflections | 28644 | 1963 |
<I/σ(I)> | 30 | |
Completeness [%] | 99.1 | |
Redundancy | 3.2 | 3.1 |
CC(1/2) | 0.998 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 294.15 | PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5 |