3HXV
Crystal Structure of catalytic fragment of E. coli AlaRS in complex with GlySA
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 41 21 2 |
| Unit cell lengths | 114.639, 114.639, 125.398 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.930 |
| R-factor | 0.161 |
| Rwork | 0.159 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.063 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.930 | 4.160 | 1.930 |
| Rmerge | 0.042 | 0.023 | 0.123 |
| Number of reflections | 58254 | ||
| <I/σ(I)> | 35.739 | ||
| Completeness [%] | 92.0 | 86.7 | 94.3 |
| Redundancy | 6.1 | 6.2 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 277 | 31% PEG 400, 0.1 M HEPES, pH 7.9, vapor diffusion, sitting drop, temperature 277K |
