3O50
Crystal structure of benzamide 9 bound to AuroraA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 32-ID |
Synchrotron site | APS |
Beamline | 32-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 118.320, 125.000, 76.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.000 |
Rwork | 0.285 |
R-free | 0.35100 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.103 | |
Number of reflections | 19113 | |
<I/σ(I)> | 8.5 | |
Completeness [%] | 95.8 | 72.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 277 | 0.5 or 1.0 M LiCl, 12.5-25% PEG4000, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |