5O9O
Crystal structure of ScGas2 in complex with compound 7.
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 | 2014-08-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.196, 70.714, 151.167 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 64.052 - 1.900 |
R-factor | 0.2005 |
Rwork | 0.199 |
R-free | 0.24720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w62 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.228 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.710 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.105 | 0.689 |
Number of reflections | 43353 | |
<I/σ(I)> | 8.6 | 2.1 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3500, ammonium sulfate, BIS-Tris pH 6 |