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) |