5OA6
Crystal structure of ScGas2 in complex with compound 12
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 | 2016-11-26 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.749, 70.591, 150.411 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 75.210 - 1.940 |
| R-factor | 0.18961 |
| Rwork | 0.189 |
| R-free | 0.21946 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w62 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.358 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.210 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.049 | 0.227 |
| Number of reflections | 37004 | |
| <I/σ(I)> | 26 | 8.4 |
| Completeness [%] | 91.9 | 80.8 |
| Redundancy | 9.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3500, ammonium sulfate, BIS-Tris pH 6 |
