6GT3
Crystal Structure of the A2A-StaR2-bRIL562 in complex with AZD4635 at 2.0A 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 | 2015-06-10 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.550, 179.714, 140.776 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.800 - 2.000 |
| R-factor | 0.1835 |
| Rwork | 0.183 |
| R-free | 0.20090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5iu4 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS (v1.0) |
| Data scaling software | Aimless (v1.0) |
| Phasing software | PHASER (v1.0) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.860 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.111 | 0.994 |
| Number of reflections | 33848 | |
| <I/σ(I)> | 7.4 | 1.35 |
| Completeness [%] | 97.9 | |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 5.3 | 293.15 | 0.1 M TRI-SODIUM CITRATE PH 5.3-5.4, 0.05 M SODIUM THIOCYANATE, 29-32% PEG400, 2%(V/V) 2,5-HEXANEDIOL |
