5O9Q
Crystal structure of ScGas2 in complex with compound 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-30 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.963, 70.508, 150.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 75.290 - 1.400 |
| R-factor | 0.21141 |
| Rwork | 0.211 |
| R-free | 0.22568 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w62 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.140 |
| 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] | 75.290 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.050 | 0.518 |
| Number of reflections | 105395 | |
| <I/σ(I)> | 19.6 | 4.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3500, ammonium sulfate, BIS-Tris pH 6 |
