7ORQ
crystal structure of human carbonic anhydrase II in complex with 4-((3-(butylselanyl)-2-hydroxypropyl)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) | 1.0001 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.511, 41.390, 72.290 |
| Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
| Resolution | 40.149 - 1.430 |
| Rwork | 0.148 |
| R-free | 0.17070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.885 |
| 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] | 40.149 | 1.510 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.041 | 0.277 |
| Rmeas | 0.049 | 0.333 |
| Number of reflections | 84521 | 13413 |
| <I/σ(I)> | 16.84 | 3.79 |
| Completeness [%] | 95.4 | 90.5 |
| Redundancy | 3.34 | 3.23 |
| CC(1/2) | 0.999 | 0.905 |
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 |
