8BJX
Crystal structure of human Carbonic anhydrase II in complex with (R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.320, 41.170, 71.670 |
| Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
| Resolution | 41.036 - 1.283 |
| Rwork | 0.156 |
| R-free | 0.20330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.059 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.320 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.138 | 0.525 |
| Rmeas | 0.152 | 0.617 |
| Number of reflections | 51575 | 1619 |
| <I/σ(I)> | 7.61 | 2.1 |
| Completeness [%] | 84.1 | 36.1 |
| Redundancy | 5.1 | 3.38 |
| CC(1/2) | 0.984 | 0.831 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
