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 |