2AIB
beta-cinnamomin in complex with ergosterol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-06-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 30.983, 62.779, 49.988 |
| Unit cell angles | 90.00, 93.40, 90.00 |
Refinement procedure
| Resolution | 49.900 - 1.100 |
| R-factor | 0.119 |
| Rwork | 0.115 |
| R-free | 0.15000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bxm |
| RMSD bond length | 0.015 |
| RMSD bond angle | 0.031 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.900 | 1.130 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.034 | 0.375 |
| Number of reflections | 76981 | |
| <I/σ(I)> | 24.5 | 2.7 |
| Completeness [%] | 99.2 | 96.2 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | PEG 4000, Mes buffer, ammonium sulfate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
