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 |