8R8E
DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-13 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 244.236, 64.473, 147.332 |
| Unit cell angles | 90.00, 115.58, 90.00 |
Refinement procedure
| Resolution | 49.080 - 2.220 |
| R-factor | 0.1999 |
| Rwork | 0.199 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.948 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.350 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmeas | 0.119 | |
| Number of reflections | 102354 | 16236 |
| <I/σ(I)> | 9.66 | 1.07 |
| Completeness [%] | 99.6 | 98.6 |
| Redundancy | 4.54 | 4.42 |
| CC(1/2) | 0.990 | 0.425 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.1 M TRIS (pH = 8.5), 0.1 M Li2SO4, 34 % (v/v) PEG300, 12 mg/ml Protein, Dropsize (resovoir + Protein) 2 + 4 |
