8WU0
Crystal structure of lisargine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97774 |
| Spacegroup name | H 3 |
| Unit cell lengths | 78.991, 78.991, 40.431 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.500 - 1.950 |
| R-factor | 0.2203 |
| Rwork | 0.202 |
| R-free | 0.21410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.399 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.500 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.075 | |
| Rpim | 0.026 | |
| Number of reflections | 6844 | 676 |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 99.8 | |
| Redundancy | 9.6 | |
| CC(1/2) | 0.997 | 0.706 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 283 | 24% (v/v) 2-Propanol, 0.2 M Sodium citrate tribasic dihydrate, 0.1 M HEPES sodium pH 7.5 |
