5TXY
Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase
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 | 2015-04-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.154, 41.410, 72.072 |
| Unit cell angles | 90.00, 104.17, 90.00 |
Refinement procedure
| Resolution | 40.871 - 1.206 |
| R-factor | 0.1594 |
| Rwork | 0.159 |
| R-free | 0.17480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.586 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASES |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.871 |
| High resolution limit [Å] | 1.206 |
| Number of reflections | 71984 |
| <I/σ(I)> | 12.8 |
| Completeness [%] | 87.4 |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 280 | 2.58 M ammonium sulfate, 0.1 M tris-chloride (pH 8.9) |
