4P73
PheRS in complex with compound 1a
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 | 114.290, 220.050, 107.930 |
Unit cell angles | 90.00, 101.76, 90.00 |
Refinement procedure
Resolution | 49.870 - 3.030 |
R-factor | 0.1745 |
Rwork | 0.172 |
R-free | 0.21340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4p71 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.170 |
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] | 49.870 | |
High resolution limit [Å] | 3.030 | 3.030 |
Rmerge | 0.053 | 0.129 |
Number of reflections | 50213 | |
<I/σ(I)> | 10.3 | 4.7 |
Completeness [%] | 98.9 | 93.2 |
Redundancy | 4 | 4.1 |
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) |