5U1U
Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9792 |
Spacegroup name | I 21 3 |
Unit cell lengths | 169.566, 169.566, 169.566 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.318 - 3.604 |
R-factor | 0.236 |
Rwork | 0.233 |
R-free | 0.26080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dw0 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.661 |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.320 | 45.320 | 3.950 |
High resolution limit [Å] | 3.600 | 8.830 | 3.600 |
Rmerge | 0.228 | 0.036 | 1.243 |
Rmeas | 0.239 | ||
Rpim | 0.072 | ||
Total number of observations | 105166 | ||
Number of reflections | 9537 | ||
<I/σ(I)> | 13 | ||
Completeness [%] | 99.9 | 98.8 | 99.9 |
Redundancy | 11 | 10.4 | 11.1 |
CC(1/2) | 0.996 | 0.999 | 0.752 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 100 mM HEPES or Tris (pH 6.0-7.5), 100 mM NaCl, 4% ethylene glycol, 15% glycerol, 27-32% PEG-400 or 31-36% PEG-300, 0.1 mg/mL lipid mixture (60% POPE, 20% POPG, and 20% cholesterol), and 1 mM A740003 |