4NTJ
Structure of the human P2Y12 receptor in complex with an antithrombotic drug
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.650, 156.430, 47.770 |
| Unit cell angles | 90.00, 111.08, 90.00 |
Refinement procedure
| Resolution | 26.440 - 2.620 |
| R-factor | 0.2211 |
| Rwork | 0.220 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3VW7 (PAR1) PDB ENTRY 1M6T (BRIL) |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.103 | 0.958 |
| Number of reflections | 19116 | |
| <I/σ(I)> | 14.4 | 1.2 |
| Completeness [%] | 94.1 | 79.5 |
| Redundancy | 3.8 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 0.05-0.15M ammonium formate, 0.1M sodium cacodylate, pH 6.0-6.5, 25-35% PEG 400, 200M AZD1283, Lipidic Cubic Phase, temperature 293K |
