6GQQ
Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.690, 56.540, 61.380 |
| Unit cell angles | 90.00, 110.24, 90.00 |
Refinement procedure
| Resolution | 57.580 - 1.520 |
| R-factor | 0.178 |
| Rwork | 0.177 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wzd |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.900 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.585 | 1.521 |
| High resolution limit [Å] | 1.516 | 1.516 |
| Rmerge | 0.035 | 0.341 |
| Number of reflections | 49512 | 441 |
| <I/σ(I)> | 14.8 | 2 |
| Completeness [%] | 94.2 | 86.3 |
| Redundancy | 3.1 | 2.4 |
| CC(1/2) | 0.999 | 0.856 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 5 % PEG 8000, 0.1 M PCTP (sodium propionate, sodium cacodylate trihydrate, bis-tris propane) pH 7.2 |
