5E28
Crystal structure of human carbonic anhydrase II in complex with the 4-(4-aminophenyl)benzenesulfonamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.980 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.354, 41.309, 71.794 |
Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.300 |
R-factor | 0.1791 |
Rwork | 0.178 |
R-free | 0.20200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.007 |
RMSD bond angle | 1.305 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.570 | 1.380 | |
High resolution limit [Å] | 1.300 | 3.890 | 1.300 |
Rmerge | 0.052 | 0.017 | 0.453 |
Rmeas | 0.069 | 0.023 | 0.605 |
Total number of observations | 115863 | ||
Number of reflections | 56263 | 2118 | 8727 |
<I/σ(I)> | 11.48 | 39.69 | 1.77 |
Completeness [%] | 95.0 | 91.1 | 91.3 |
Redundancy | 2.06 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |