6XQL
Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with cellohexaose, presenting a 1,3-beta-D-cellobiosyl-glucose at active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.4586 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.400, 49.006, 113.995 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.020 - 1.970 |
| R-factor | 0.1733 |
| Rwork | 0.170 |
| R-free | 0.23860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xof |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.896 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.7) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.020 | 45.020 | 2.020 |
| High resolution limit [Å] | 1.970 | 9.030 | 1.970 |
| Rmerge | 0.079 | 0.029 | 0.328 |
| Rmeas | 0.089 | 0.033 | 0.391 |
| Rpim | 0.039 | 0.015 | 0.209 |
| Total number of observations | 75680 | 973 | 3267 |
| Number of reflections | 15639 | 201 | 1017 |
| <I/σ(I)> | 14.2 | 35.2 | 2.8 |
| Completeness [%] | 98.5 | 96.2 | 92.8 |
| Redundancy | 4.8 | 4.8 | 3.2 |
| CC(1/2) | 0.997 | 0.999 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 22.5 % PEG4000, 0.2 M magnesium chloride, and 0.1 M Tris |
