3HXY
Crystal Structure of catalytic fragment of E. coli AlaRS in complex with AMPPCP, Ala-AMP and PCP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-24 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.355, 108.745, 118.985 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.560 - 2.270 |
| R-factor | 0.1833 |
| Rwork | 0.181 |
| R-free | 0.22737 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.002 |
| 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 | 2.350 |
| High resolution limit [Å] | 2.270 | 4.890 | 2.270 |
| Rmerge | 0.037 | 0.021 | 0.085 |
| Number of reflections | 27449 | ||
| <I/σ(I)> | 65.368 | ||
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 10.1 | 9.5 | 10 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG 3350, 0.1 M Tris-HCl, 0.2 M Potassium Nitrate, pH 8.5, vapor diffusion, sitting drop, temperature 277K |
