5XWW
Substrate-bound Structure of G355T/Q364H mutant of a Ketoreductase from amphotericin Polyketide Synthases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9778 |
| Spacegroup name | P 1 |
| Unit cell lengths | 61.066, 63.627, 71.586 |
| Unit cell angles | 72.67, 67.21, 89.88 |
Refinement procedure
| Resolution | 50.000 - 1.960 |
| R-factor | 0.18214 |
| Rwork | 0.180 |
| R-free | 0.21656 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mje |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.088 |
| 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] | 62.480 | 1.990 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.100 | 0.368 |
| Number of reflections | 63286 | 3033 |
| <I/σ(I)> | 8.6 | 2 |
| Completeness [%] | 94.6 | 90.6 |
| Redundancy | 1.8 | 1.6 |
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 |
