6ZBW
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 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 | 2020-02-20 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.861, 66.422, 98.892 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 48.720 - 1.400 |
| R-factor | 0.1564 |
| Rwork | 0.154 |
| R-free | 0.20620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d4a |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.772 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.870 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rpim | 0.029 | 0.629 |
| Number of reflections | 109221 | 5306 |
| <I/σ(I)> | 6.7 | 0.9 |
| Completeness [%] | 99.4 | 98.6 |
| Redundancy | 4.2 | 4.2 |
| CC(1/2) | 0.998 | 0.633 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | PEG 3350, ammonium nitrate |
