6CSW
Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor
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 | 2017-12-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96861 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.830, 96.987, 191.670 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.800 - 2.250 |
| R-factor | 0.18977 |
| Rwork | 0.188 |
| R-free | 0.23289 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3op5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.231 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.800 | 2.290 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.192 | 1.108 |
| Rmeas | 0.226 | 1.321 |
| Rpim | 0.119 | 0.711 |
| Number of reflections | 81966 | 4451 |
| <I/σ(I)> | 8.3 | 1.7 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 6.7 | 6.5 |
| CC(1/2) | 0.993 | 0.683 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 27.5% PEG3350; 300 mM LiSO4; 0.1M SBG pH 7.0 |
