5O9R
Crystal structure of ScGas2 in complex with compound 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-14 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.200, 71.200, 150.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 150.440 - 1.700 |
| R-factor | 0.19592 |
| Rwork | 0.195 |
| R-free | 0.21193 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w62 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.244 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 150.440 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.075 | 0.514 |
| Number of reflections | 60003 | |
| <I/σ(I)> | 14.7 | 3 |
| Completeness [%] | 99.6 | 97.7 |
| Redundancy | 8.9 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3500, ammonium sulfate, BIS-Tris pH 6 |
