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 |