7MS2
Three-dimensional structure of a GH3 Beta-glucosidase from Clostridium thermocellum in complex with glycerol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96863 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.840, 148.060, 198.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.440 - 2.040 |
| R-factor | 0.2025 |
| Rwork | 0.202 |
| R-free | 0.22970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x40 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.509 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.370 | 69.370 | 2.150 |
| High resolution limit [Å] | 2.040 | 6.450 | 2.040 |
| Rmerge | 0.321 | 0.057 | 9.990 |
| Rmeas | 0.327 | 0.058 | 15.003 |
| Rpim | 0.063 | 0.012 | 2.873 |
| Total number of observations | 3197927 | ||
| Number of reflections | 120455 | 4153 | 17359 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 99.8 | 99.9 | 99.6 |
| Redundancy | 26.5 | 23.5 | 26.9 |
| CC(1/2) | 0.999 | 0.999 | 0.596 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 0.1 M Tris-HCl:Bicine; pH 8.5; 0.12 M Alcohols [1,6-Hexanediol (HEZ), 1-buthanol (1BO), 1,2-Propanediol (PGO), 2-Propanol (IPA), 1,4-Butanediol (BU1), 1,3-Propandiol (PDO)]; 37.5% v/v Precipitant Mix [25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350] |
