6XQH
Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with cellotriose, presenting a 1,3-beta-D-cellobiosyl-glucose and a cellobiose 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 | 2015-11-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.4586 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.729, 49.745, 115.261 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.710 - 1.570 |
| R-factor | 0.1522 |
| Rwork | 0.150 |
| R-free | 0.19150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xof |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.012 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.740 | 49.740 | 1.600 |
| High resolution limit [Å] | 1.570 | 8.590 | 1.570 |
| Rmerge | 0.075 | 0.037 | 0.302 |
| Rmeas | 0.079 | 0.040 | 0.334 |
| Rpim | 0.024 | 0.013 | 0.139 |
| Total number of observations | 318629 | 2437 | 6701 |
| Number of reflections | 31767 | 254 | 1267 |
| <I/σ(I)> | 22.1 | 43.2 | 4.3 |
| Completeness [%] | 99.1 | 99.5 | 82.3 |
| Redundancy | 10 | 9.6 | 5.3 |
| CC(1/2) | 0.999 | 0.999 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | 27.5 % PEG4000, 0.2 M magnesium chloride, and 0.1 M MES, pH 5.5 |
