5G0C
An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-17 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.885, 41.263, 71.681 |
| Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
| Resolution | 69.500 - 1.280 |
| R-factor | 0.13143 |
| Rwork | 0.130 |
| R-free | 0.16310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a6h |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.566 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.300 | 1.300 |
| High resolution limit [Å] | 1.280 | 1.280 |
| Rmerge | 0.070 | 0.690 |
| Number of reflections | 59861 | |
| <I/σ(I)> | 15.8 | 2.3 |
| Completeness [%] | 97.4 | 90.6 |
| Redundancy | 7.3 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | SITTING DROP PLATES WITH 200 NL PROTEIN AT 5 MG/ML AND 200 NL RESERVOIR WITH 2.6 TO 2.8 M AMMONIUM SULFATE AND 100 MM TRIS AT PH 8.5 |
