5OA2
Crystal structure of ScGas2 in complex with compound 8
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 | 71.569, 139.440, 161.654 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 105.590 - 2.150 |
R-factor | 0.21175 |
Rwork | 0.211 |
R-free | 0.24797 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w62 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.385 |
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] | 105.590 | 2.270 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.117 | 0.804 |
Number of reflections | 88610 | |
<I/σ(I)> | 9.8 | 2.5 |
Completeness [%] | 99.9 | |
Redundancy | 7.5 | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3500, ammonium sulfate, BIS-Tris pH 6 |