8K5S
The structure of EntE with 3-(prop-2-yn-1-yloxy)benzoic acid sulfamoyl adenosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-07 |
| Detector | DECTRIS PILATUS3 S 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 124.041, 57.649, 171.427 |
| Unit cell angles | 90.00, 96.64, 90.00 |
Refinement procedure
| Resolution | 45.560 - 2.650 |
| R-factor | 0.1893 |
| Rwork | 0.188 |
| R-free | 0.21920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.586 |
| 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 | 2.800 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.102 | 0.468 |
| Number of reflections | 35229 | 4630 |
| <I/σ(I)> | 5.9 | 1.9 |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.993 | 0.832 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | HEPES-Na, MPD |
