5CYI
CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300)
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 | 2014-09-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.286, 135.289, 148.673 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 74.340 - 2.000 |
| R-factor | 0.2281 |
| Rwork | 0.227 |
| R-free | 0.25480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h1s |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.742 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.340 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.181 | 4.328 |
| Number of reflections | 101717 | |
| <I/σ(I)> | 8.9 | 0.5 |
| Completeness [%] | 99.9 | 99.1 |
| Redundancy | 7.5 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | Protein at 5 mg per ml. 0.6 to 0.8 M KCl, 0.9 to 1.2 M (NH4)2SO4, and 100 mM HEPES (pH 7.0) |
