7JQD
Crystal Structure of PAC1r in complex with peptide antagonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2018-03-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 67.680, 67.680, 56.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.096 - 2.700 |
| R-factor | 0.2125 |
| Rwork | 0.204 |
| R-free | 0.29150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2jod |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.938 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev-2328_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.100 | 29.100 | 2.830 |
| High resolution limit [Å] | 2.700 | 8.950 | 2.700 |
| Rmerge | 0.211 | 0.125 | 0.963 |
| Rmeas | 0.234 | 0.141 | 1.065 |
| Rpim | 0.098 | 0.065 | 0.445 |
| Total number of observations | 20415 | 548 | 2692 |
| Number of reflections | 3871 | 128 | 508 |
| <I/σ(I)> | 5.4 | 9.1 | 1.8 |
| Completeness [%] | 98.8 | 95.5 | 99.9 |
| Redundancy | 5.3 | 4.3 | 5.3 |
| CC(1/2) | 0.981 | 0.986 | 0.726 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, 20% PEG3000, 0.2 M sodium chloride |
