5TV3
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.560, 133.890, 166.600 |
Unit cell angles | 90.00, 90.30, 90.00 |
Refinement procedure
Resolution | 29.940 - 2.900 |
R-factor | 0.1924 |
Rwork | 0.187 |
R-free | 0.24260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ygf |
RMSD bond length | 0.011 |
RMSD bond angle | 1.651 |
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] | 166.598 | 29.940 | 3.060 |
High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
Rmerge | 0.072 | 0.265 | |
Rmeas | 0.127 | 0.085 | 0.313 |
Rpim | 0.067 | 0.044 | 0.164 |
Total number of observations | 138343 | 4699 | 20623 |
Number of reflections | 39929 | ||
<I/σ(I)> | 8.3 | 14.1 | 4 |
Completeness [%] | 98.8 | 96.5 | 99.7 |
Redundancy | 3.5 | 3.7 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 12% (w/v) PEG 1.5K, 100 mM di-basic ammonium citrate,1 mM Zinc chloride |