7OFV
NMR-guided design of potent and selective EphA4 agonistic ligands
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-08-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 55.032, 55.032, 147.313 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.547 - 1.430 |
| Rwork | 0.149 |
| R-free | 0.20650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jr2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.562 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.552 | 1.544 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.053 | 0.883 |
| Rmeas | 0.055 | 1.012 |
| Rpim | 0.015 | 0.480 |
| Number of reflections | 34710 | 1736 |
| <I/σ(I)> | 24.9 | 1.2 |
| Completeness [%] | 93.8 | 57.1 |
| Redundancy | 12.9 | 4 |
| CC(1/2) | 1.000 | 0.534 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 0.10 M Na Acet, pH 4.50, 1.20 M K2HPO4, 0.80 M NaH2PO4 |
