3G2I
Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-20 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.80100 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 127.236, 127.236, 115.094 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.980 - 2.000 |
| R-factor | 0.19603 |
| Rwork | 0.194 |
| R-free | 0.22532 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2prj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.015 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.062 | 0.476 |
| Number of reflections | 62955 | |
| <I/σ(I)> | 14.5 | 4.2 |
| Completeness [%] | 98.0 | 96.5 |
| Redundancy | 5.5 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | SMALL TUBES | 6.8 | 292 | pH 6.8, SMALL TUBES, temperature 292K |
