5G01
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 | 42.159, 41.494, 71.699 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 69.490 - 1.400 |
R-factor | 0.12977 |
Rwork | 0.128 |
R-free | 0.16534 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5a6h |
RMSD bond length | 0.012 |
RMSD bond angle | 1.718 |
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] | 41.500 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.070 | 0.740 |
Number of reflections | 47179 | |
<I/σ(I)> | 14.1 | 2.2 |
Completeness [%] | 99.0 | 84.7 |
Redundancy | 7.2 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 200 NL PLUS 200 NL OF PROTEIN AT 5 MGS/ML AND RESERVOIR IN SITTING DROP PLATES. RESERVOIR WAS 2.6 TO 2.8 M AMMONIUM SULFATE WITH 100 MM TRIS PH 8.5 |