4P72
PheRS in complex with compound 2a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-19 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.300, 218.830, 107.630 |
| Unit cell angles | 90.00, 101.94, 90.00 |
Refinement procedure
| Resolution | 75.870 - 2.620 |
| R-factor | 0.1858 |
| Rwork | 0.184 |
| R-free | 0.22080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4p71 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.230 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.870 | 2.690 |
| High resolution limit [Å] | 2.620 | 2.620 |
| Rmerge | 0.098 | 0.740 |
| Number of reflections | 76043 | |
| <I/σ(I)> | 12.6 | 2.1 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 18% PEG 3350, 0.2M ammonium citrate tr-basic (pH 6.2) |
