4P74
PheRS in complex with compound 3a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.060, 219.260, 107.400 |
| Unit cell angles | 90.00, 101.88, 90.00 |
Refinement procedure
| Resolution | 60.980 - 2.700 |
| R-factor | 0.1849 |
| Rwork | 0.183 |
| R-free | 0.21710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4p71 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.000 | 2.770 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.099 | 0.800 |
| Number of reflections | 69943 | |
| <I/σ(I)> | 13.5 | 2.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.2 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 18% PEG 3350, 0.2M ammonium citrate tri-basic (pH 6.2) |
