6IYL
The structure of EntE with 3-cyanobenzoyl adenylate analog
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 | 2018-06-25 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 1.0000 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 124.590, 57.160, 172.065 |
Unit cell angles | 90.00, 96.54, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.560 |
R-factor | 0.18533 |
Rwork | 0.183 |
R-free | 0.22733 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rg2 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.597 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 95.240 | 2.700 |
High resolution limit [Å] | 2.560 | 2.560 |
Rmerge | 0.091 | 0.308 |
Rmeas | 0.110 | 0.372 |
Rpim | 0.061 | 0.205 |
Number of reflections | 39169 | 5676 |
<I/σ(I)> | 8.8 | 3.6 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 3.1 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 2-methyl-2,4-pentanediol, HEPES-Na, 3-cyano-benzoyl-AMS |