3P3H
Human carbonic anhydrase II in complex with p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
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 | 2008-11-08 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.957 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.456, 41.574, 72.226 |
Unit cell angles | 90.00, 104.81, 90.00 |
Refinement procedure
Resolution | 22.920 - 1.500 |
R-factor | 0.17721 |
Rwork | 0.176 |
R-free | 0.20055 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3hkn |
RMSD bond length | 0.011 |
RMSD bond angle | 1.251 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.920 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 39283 | |
Completeness [%] | 99.6 | 98.5 |
Redundancy | 4 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 289 | 2.6M ammonium sulfate, 0.1M glycine, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |