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 |