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 |