6PS7
XFEL A2aR structure by ligand exchange from LUF5843 to ZM241385.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SLAC LCLS BEAMLINE CXI |
| Synchrotron site | SLAC LCLS |
| Beamline | CXI |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2017-12-07 |
| Detector | CS-PAD CXI-2 |
| Wavelength(s) | 1.33 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 40.320, 180.490, 142.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.494 - 1.850 |
| R-factor | 0.1762 |
| Rwork | 0.175 |
| R-free | 0.20080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eiy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.053 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.500 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 45163 | 3403 |
| <I/σ(I)> | 4.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 118 | |
| CC(1/2) | 0.983 | 0.159 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 50mM sodium thiocyanate, 100 mM sodium citrate pH 4.8, and 28% PEG 400, 2 mM of target ligand ZM241385 |
