5KZ8
Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-05-21 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 61 |
| Unit cell lengths | 120.416, 120.416, 99.457 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.890 - 3.210 |
| R-factor | 0.2222 |
| Rwork | 0.219 |
| R-free | 0.29030 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.250 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BUSTER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 3.310 |
| High resolution limit [Å] | 3.200 | 6.890 | 3.200 |
| Rmerge | 0.153 | 0.043 | 0.789 |
| Total number of observations | 71083 | ||
| Number of reflections | 13540 | ||
| <I/σ(I)> | 8.1 | ||
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 5.2 | 5.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.1M BIS-TRIS PH 6.5, 14% PEG3350, 200MM AMM.SULFATE |
