5XWV
Substrate-bound Structure of a Ketoreductase from the Second Module of the amphotericin Polyketide Synthases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-14 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 1 |
| Unit cell lengths | 61.319, 63.564, 71.886 |
| Unit cell angles | 73.09, 67.20, 89.76 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.18207 |
| Rwork | 0.180 |
| R-free | 0.21726 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mje |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.943 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.065 | 0.265 |
| Number of reflections | 76537 | 3918 |
| <I/σ(I)> | 9.8 | 2 |
| Completeness [%] | 91.2 | 89.5 |
| Redundancy | 1.9 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | 3.4 M ammonium sulfate, 0.1 M HEPES, pH 7.5 |
