5D2E
crystal structure of an N-terminal ketoreductase from macrolactin assembly line
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2015-07-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 92.627, 110.933, 139.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.720 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.21620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4j1s |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.855 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.766 |
| High resolution limit [Å] | 1.720 | 1.721 |
| Rmerge | 0.063 | 0.574 |
| Number of reflections | 68897 | |
| <I/σ(I)> | 18.85 | 2.14 |
| Completeness [%] | 95.3 | 76.06 |
| Redundancy | 7 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 299 | PEG3350, sodium malonate |
