4IH2
Crystal structure of kirola (Act d 11) from crystal soaked with 2-aminopurine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 71.592, 71.592, 114.446 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.19943 |
| Rwork | 0.197 |
| R-free | 0.24423 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4igv |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.724 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.095 | 0.622 |
| Number of reflections | 12396 | |
| <I/σ(I)> | 44.6 | 5.8 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 10.8 | 11.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.15 M citric acid, 0.3 M magnesium chloride, 0.01 M calcium chloride, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
