8PF2
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16
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 | 40.966, 59.120, 67.064 |
| Unit cell angles | 90.00, 97.28, 90.00 |
Refinement procedure
| Resolution | 66.524 - 2.100 |
| Rwork | 0.185 |
| R-free | 0.24550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.169 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0415) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.524 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.129 | 1.205 |
| Rmeas | 0.154 | 1.451 |
| Rpim | 0.083 | 0.796 |
| Number of reflections | 18456 | 1301 |
| <I/σ(I)> | 9.2 | |
| Completeness [%] | 98.8 | |
| Redundancy | 6.7 | 6.7 |
| CC(1/2) | 0.994 | 0.682 |
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 |
