9SMB
Human carbonic anhydrase II complexed with N-(phenylsulfonyl)-4-(4-sulfamoylphenyl)piperazine-1-carboxamide
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 | 2021-12-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.565, 41.658, 72.254 |
| Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
| Resolution | 40.154 - 1.450 |
| Rwork | 0.111 |
| R-free | 0.15610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.896 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.154 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.056 | 0.233 |
| Rmeas | 0.067 | 0.293 |
| Number of reflections | 39601 | 1492 |
| <I/σ(I)> | 17.2 | 6.5 |
| Completeness [%] | 90.7 | 69.7 |
| Redundancy | 6.1 | 4.8 |
| CC(1/2) | 0.998 | 0.913 |
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 |
