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 |