7ORP
crystal structure of human carbonic anhydrase II in complex with 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)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 | 2020-02-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.595, 41.352, 72.458 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 35.114 - 1.430 |
| Rwork | 0.150 |
| R-free | 0.16590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.990 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.114 | 1.510 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.047 | 0.241 |
| Rmeas | 0.056 | 0.291 |
| Number of reflections | 86138 | 13742 |
| <I/σ(I)> | 14.9 | 4.42 |
| Completeness [%] | 96.9 | 95.6 |
| Redundancy | 3.25 | |
| CC(1/2) | 0.998 | 0.927 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
