8P3N
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979510 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.978, 59.021, 66.526 |
Unit cell angles | 90.00, 97.32, 90.00 |
Refinement procedure
Resolution | 44.029 - 2.000 |
Rwork | 0.185 |
R-free | 0.24350 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 2.043 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.980 | 2.052 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.053 | 0.187 |
Rmeas | 0.063 | 0.222 |
Rpim | 0.033 | 0.118 |
Number of reflections | 21093 | 1525 |
<I/σ(I)> | 20.3 | |
Completeness [%] | 98.5 | |
Redundancy | 6.6 | 6.7 |
CC(1/2) | 0.999 | 0.987 |
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 |