8K5T
The structure of EntE with2-methyl-3-chloro-benzoic acid sulfamoyl adenosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-05-17 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 123.971, 56.866, 171.888 |
| Unit cell angles | 90.00, 96.44, 90.00 |
Refinement procedure
| Resolution | 49.650 - 2.800 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.354 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.133 | 0.620 |
| Number of reflections | 29585 | 4288 |
| <I/σ(I)> | 5.5 | 1.5 |
| Completeness [%] | 99.3 | 99 |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.992 | 0.761 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | HEPES-Na, MPD |
