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 |