3L9L
Crystal structure of pka with compound 36
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.039, 114.424, 71.807 |
| Unit cell angles | 90.00, 125.79, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| Rwork | 0.219 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atp |
| 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 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.047 | 0.216 |
| Number of reflections | 58036 | |
| <I/σ(I)> | 29.2 | 5.53 |
| Completeness [%] | 95.4 | 78.9 |
| Redundancy | 2.45 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 1.0 M LiCl, 20-30% PEG6K, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
