4HLE
Compound 21 (1-alkyl-substituted 1,2,4-triazoles)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-01-28 |
| Detector | ADSC |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 144.381, 67.786, 106.756 |
| Unit cell angles | 90.00, 95.44, 90.00 |
Refinement procedure
| Resolution | 61.310 - 2.780 |
| R-factor | 0.2545 |
| Rwork | 0.254 |
| R-free | 0.27350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 106.274 | 106.274 | 2.930 |
| High resolution limit [Å] | 2.780 | 8.790 | 2.780 |
| Rmerge | 0.011 | 0.416 | |
| Total number of observations | 2838 | 13918 | |
| Number of reflections | 26026 | ||
| <I/σ(I)> | 25.6 | 54.1 | 1.9 |
| Completeness [%] | 99.7 | 98 | 99.8 |
| Redundancy | 3.7 | 3.3 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, vapor diffusion, hanging drop, temperature 289K |
