7NG1
Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea
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 | 2019-09-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 103.279, 103.279, 132.799 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.670 |
| R-factor | 0.179 |
| Rwork | 0.178 |
| R-free | 0.20460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6qqm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.583 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.770 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmeas | 0.091 | 2.570 |
| Number of reflections | 95367 | 15234 |
| <I/σ(I)> | 23.77 | 1.13 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 19.3 | 18.2 |
| CC(1/2) | 1.000 | 0.566 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 20% PEG 3350, 0.2 M POTASSIUM NITRATE |
