5G03
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 | 41.880, 41.280, 71.788 |
| Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
| Resolution | 69.620 - 1.350 |
| R-factor | 0.12909 |
| Rwork | 0.128 |
| R-free | 0.16005 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a6h |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.862 |
| 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 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.070 | 0.780 |
| Number of reflections | 50188 | |
| <I/σ(I)> | 19.1 | 2.4 |
| Completeness [%] | 95.7 | 90.5 |
| Redundancy | 7.6 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 150 NL PROTEIN AT 5.5 MG/ML PLUS 120 NL RESERVOIR AND 30 NL SEEDS IN SITTING DROP PLATES. RESERVOIR WAS 2.6 TO 2.8 M AMMONIUM SULFATE PLUS 100 MM TRIS PH 8.5 |
