4WSJ
Crystal structure of a bacterial fucodiase in complex with 1-((1R,2R,3R,4R,5R,6R)-2,3,4-trihydroxy-5-methyl-7-azabicyclo[4.1.0]heptan-7-yl)ethan-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.480, 186.980, 98.190 |
| Unit cell angles | 90.00, 94.17, 90.00 |
Refinement procedure
| Resolution | 93.490 - 1.640 |
| R-factor | 0.1657 |
| Rwork | 0.164 |
| R-free | 0.19430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jfv |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.777 |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 93.490 | 93.490 | 1.680 |
| High resolution limit [Å] | 1.640 | 7.330 | 1.640 |
| Rmerge | 0.064 | 0.034 | 0.678 |
| Number of reflections | 238023 | ||
| <I/σ(I)> | 11.2 | ||
| Completeness [%] | 98.1 | 98.2 | 98.6 |
| Redundancy | 4.1 | 4.1 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 25% PEG 3350, 0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5 |
