5N6S
Thermotoga maritima family 1 Glycoside hydrolase complexed with Carba-Cyclophellitol transition state mimic
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 |
Unit cell lengths | 71.626, 76.674, 95.257 |
Unit cell angles | 72.34, 86.39, 85.54 |
Refinement procedure
Resolution | 72.910 - 2.100 |
R-factor | 0.24213 |
Rwork | 0.239 |
R-free | 0.31007 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1OD0.PDB |
RMSD bond length | 0.018 |
RMSD bond angle | 1.879 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.920 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.097 | 0.517 |
Rpim | 0.076 | 0.517 |
Number of reflections | 109393 | 5304 |
<I/σ(I)> | 5.2 | 1.4 |
Completeness [%] | 97.3 | 95.4 |
Redundancy | 2.7 | 2.5 |
CC(1/2) | 0.990 | 0.755 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | PEG 4000, calcium acetate, trimethylamine oxide, imidazole |