3KII
AGAO 5-phenoxy-2,3-pentadienylamine complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-09-14 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 192.714, 62.984, 158.151 |
| Unit cell angles | 90.00, 117.39, 90.00 |
Refinement procedure
| Resolution | 12.990 - 1.900 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sih |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.457 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.078 | 0.039 | 0.356 |
| Number of reflections | 131273 | 10 | |
| <I/σ(I)> | 10 | ||
| Completeness [%] | 98.9 | 92.3 | 99.7 |
| Redundancy | 3.8 | 3.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 150mM Na Citrate pH 7.0, 800mM (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
