5WJ6
Crystal structure of glutaminase C in complex with inhibitor 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide (UPGL-00004)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-31 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 97.652, 138.010, 175.769 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.045 - 2.445 |
R-factor | 0.1812 |
Rwork | 0.180 |
R-free | 0.22310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fi6 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.049 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.490 |
High resolution limit [Å] | 2.445 | 2.445 |
Rmerge | 0.137 | 0.766 |
Number of reflections | 87990 | |
<I/σ(I)> | 17.25 | 2.08 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.1 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 10-15% PEG6000, 1.0 M lithium chloride, 0.1 M Tris-HCl, pH 8.5 |