6IYK
The structure of EntE with 2-nitrobenzoyl 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 | 124.503, 57.220, 171.648 |
| Unit cell angles | 90.00, 96.31, 90.00 |
Refinement procedure
| Resolution | 45.340 - 2.450 |
| R-factor | 0.19123 |
| Rwork | 0.189 |
| R-free | 0.24075 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rg2 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.502 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.064 | 0.386 |
| Rmeas | 0.088 | 0.525 |
| Rpim | 0.060 | 0.355 |
| Number of reflections | 44501 | 4647 |
| <I/σ(I)> | 9.1 | 2.1 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.997 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 2-methyl-2,4-pentanediol, HEPES-Na, 2-nitrobenzoyl-AMS |
