5FI2
Crystal structure of human GAC in complex with inhibitor UPGL_00009: 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol- 2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
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 | 2014-02-22 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 98.054, 138.618, 176.313 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.825 - 2.500 |
R-factor | 0.2255 |
Rwork | 0.225 |
R-free | 0.26540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5d3o |
RMSD bond length | 0.010 |
RMSD bond angle | 1.227 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.125 | |
Number of reflections | 107128 | |
<I/σ(I)> | 14.9 | 2.2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.1 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG6000, LiCl, Tris-HCl |