3KN4
AGAO 6-phenyl-2,3-hexadienylamine complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-08-16 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 157.888, 63.335, 92.213 |
| Unit cell angles | 90.00, 112.09, 90.00 |
Refinement procedure
| Resolution | 15.010 - 2.050 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sih |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.490 |
| 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 | 2.120 |
| High resolution limit [Å] | 2.050 | 4.420 | 2.050 |
| Rmerge | 0.091 | 0.036 | 0.457 |
| Number of reflections | 52557 | ||
| <I/σ(I)> | 10 | ||
| Completeness [%] | 99.2 | 95.7 | 99.4 |
| Redundancy | 4.3 | 4.2 | 3.9 |
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 |
