4G13
Crystal structure of samarosporin I at 100K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.7293 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 45.109, 9.075, 25.067 |
| Unit cell angles | 90.00, 115.60, 90.00 |
Refinement procedure
| Resolution | 22.610 - 0.800 |
| R-factor | 0.078 |
| Rwork | 0.078 |
| R-free | 0.08100 |
| Structure solution method | AB INITIO PHASING |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | ACORN |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.610 | 0.840 |
| High resolution limit [Å] | 0.800 | 0.800 |
| Number of reflections | 9272 | |
| <I/σ(I)> | 14.1 | 1.8 |
| Completeness [%] | 91.8 | 50.9 |
| Redundancy | 6.5 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 293 | methanol/water, EVAPORATION, temperature 293K |
