6ZBM
Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.768, 66.121, 49.397 |
| Unit cell angles | 90.00, 100.23, 90.00 |
Refinement procedure
| Resolution | 48.660 - 1.470 |
| R-factor | 0.1616 |
| Rwork | 0.159 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4D4A.PDB |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.722 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.120 | 1.500 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rpim | 0.130 | 0.631 |
| Number of reflections | 47092 | 2333 |
| <I/σ(I)> | 3.1 | 1.1 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 4 | 3.4 |
| CC(1/2) | 0.950 | 0.676 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3350, ammonium nitrate |
