5NDZ
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.96862 |
Spacegroup name | P 1 |
Unit cell lengths | 37.099, 62.599, 86.467 |
Unit cell angles | 104.38, 91.66, 96.40 |
Refinement procedure
Resolution | 34.441 - 3.600 |
R-factor | 0.2461 |
Rwork | 0.244 |
R-free | 0.29060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ndd |
RMSD bond length | 0.005 |
RMSD bond angle | 0.506 |
Data reduction software | XDS (2014) |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.441 | 3.940 |
High resolution limit [Å] | 3.590 | 3.590 |
Rmerge | 0.399 | 1.186 |
Rpim | 0.233 | 0.702 |
Number of reflections | 8205 | 1993 |
<I/σ(I)> | 4.4 | 1.9 |
Completeness [%] | 94.2 | 95.8 |
Redundancy | 3.5 | 3.5 |
CC(1/2) | 0.888 | 0.457 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 5.8 | 293 | 0.1 M sodium citrate/citrate acid pH 5.5-6.2, 0.2 M ammonium phosphate dibasic, 38-43 % (w/v) PEG400 |