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 |