4P3N
Structural Basis for Full-Spectrum Inhibition of Threonyl-tRNA Synthetase by Borrelidin 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-28 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 1 |
| Unit cell lengths | 63.870, 78.000, 118.050 |
| Unit cell angles | 86.99, 83.32, 84.39 |
Refinement procedure
| Resolution | 47.706 - 2.600 |
| R-factor | 0.229 |
| Rwork | 0.228 |
| R-free | 0.25470 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.027 |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 117.147 | 65.946 | 2.740 |
| High resolution limit [Å] | 2.600 | 8.220 | 2.600 |
| Rmerge | 0.070 | 0.332 | |
| Rmeas | 0.129 | ||
| Rpim | 0.085 | 0.066 | 0.295 |
| Total number of observations | 148431 | 4721 | 21501 |
| Number of reflections | 67861 | ||
| <I/σ(I)> | 5.8 | 11.1 | 2 |
| Completeness [%] | 98.1 | 98.7 | 97.5 |
| Redundancy | 2.2 | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Calcium Acetate, PEG4000, Sodium Acetate |
