8P3R
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
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 | 41.088, 59.182, 66.766 |
| Unit cell angles | 90.00, 97.12, 90.00 |
Refinement procedure
| Resolution | 66.251 - 1.900 |
| Rwork | 0.180 |
| R-free | 0.22850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.045 |
| 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] | 66.251 | 1.949 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.071 | 0.384 |
| Rmeas | 0.084 | 0.457 |
| Rpim | 0.045 | 0.245 |
| Number of reflections | 24981 | 1758 |
| <I/σ(I)> | 15.1 | |
| Completeness [%] | 99.3 | |
| Redundancy | 6.6 | 6.7 |
| CC(1/2) | 0.998 | 0.957 |
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 |
