3HXX
Crystal Structure of catalytic fragment of E. coli AlaRS in complex with AMPPCP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-26 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.823, 111.393, 118.538 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.100 - 2.110 |
| R-factor | 0.179 |
| Rwork | 0.176 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.907 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
| High resolution limit [Å] | 2.110 | 4.540 | 2.110 |
| Rmerge | 0.068 | 0.031 | 0.304 |
| Number of reflections | 32145 | ||
| <I/σ(I)> | 26.792 | ||
| Completeness [%] | 93.9 | 99.5 | 69.7 |
| Redundancy | 8.5 | 8.9 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG 400, 0.2 M SODIUM SULFATE, vapor diffusion, sitting drop, temperature 277K |
