5TUO
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-09 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.840, 136.920, 166.270 |
Unit cell angles | 90.00, 90.04, 90.00 |
Refinement procedure
Resolution | 29.912 - 2.500 |
R-factor | 0.229 |
Rwork | 0.227 |
R-free | 0.27210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ygf |
RMSD bond length | 0.011 |
RMSD bond angle | 1.337 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 166.270 | 29.912 | 2.640 |
High resolution limit [Å] | 2.500 | 7.910 | 2.500 |
Rmerge | 0.025 | 0.315 | |
Rmeas | 0.056 | 0.030 | 0.382 |
Rpim | 0.030 | 0.017 | 0.212 |
Total number of observations | 213336 | 6732 | 29364 |
Number of reflections | 64612 | ||
<I/σ(I)> | 16.6 | 37.4 | 3.7 |
Completeness [%] | 99.8 | 97.4 | 99.7 |
Redundancy | 3.3 | 3.3 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 12% (w/v) PEG 1.5K, 100 mM di-basic ammonium citrate, 1 mM ZnCl2 |