6XXT
The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.333, 41.455, 72.131 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 35.680 - 1.050 |
| R-factor | 0.1349 |
| Rwork | 0.135 |
| R-free | 0.14550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.522 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.070 |
| High resolution limit [Å] | 1.050 | 2.850 | 1.050 |
| Rmerge | 0.072 | 0.054 | 0.277 |
| Rmeas | 0.078 | 0.059 | 0.323 |
| Rpim | 0.031 | 0.023 | 0.159 |
| Total number of observations | 652807 | ||
| Number of reflections | 112517 | 5841 | 4902 |
| <I/σ(I)> | 12.8 | ||
| Completeness [%] | 99.2 | 99.8 | 86.9 |
| Redundancy | 5.8 | 6.4 | 3.9 |
| CC(1/2) | 0.996 | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.2 M sodium citrate 0.1 M Tris-HCl |
