6N1B
Crystal structure of an N-acetylgalactosamine deacetylase from F. plautii in complex with blood group B trisaccharide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.710, 69.240, 104.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.400 - 1.300 |
| R-factor | 0.1473 |
| Rwork | 0.146 |
| R-free | 0.16210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6n1a |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.227 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.400 | 1.320 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rpim | 0.024 | 0.259 |
| Number of reflections | 90596 | 3142 |
| <I/σ(I)> | 16.3 | 1.9 |
| Completeness [%] | 97.3 | 69.1 |
| Redundancy | 5.5 | 1.9 |
| CC(1/2) | 1.000 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M CaCl2, 0.1 M MES pH 6.0, 18% PEG 4000 |
