3G2K
Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX10.1 |
| Synchrotron site | SRS |
| Beamline | PX10.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.11665 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 128.769, 128.769, 116.723 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.19853 |
| Rwork | 0.197 |
| R-free | 0.22443 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2prj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.032 |
| 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 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.069 | 0.069 |
| Number of reflections | 65215 | |
| <I/σ(I)> | 11.3 | 3.3 |
| Completeness [%] | 97.9 | 93.4 |
| Redundancy | 4.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | SMALL TUBES | 6.8 | 292 | pH 6.8, SMALL TUBES, temperature 292K |
