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 |
