7S84
Crystal structure of CDK2 liganded with compound TW8972
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.190, 71.550, 72.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.200 - 2.000 |
R-factor | 0.2003 |
Rwork | 0.197 |
R-free | 0.24410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dk1 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2-3874_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 100.000 | 100.000 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmeas | 0.119 | 0.043 | 0.751 |
Number of reflections | 19447 | 253 | 1390 |
<I/σ(I)> | 9.77 | 2.07 | |
Completeness [%] | 99.5 | 98.1 | 99.2 |
Redundancy | 6.2 | ||
CC(1/2) | 0.999 | 0.885 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 4.5mg/mL CDK2 crystalized in 50mM Na/K phosphate, 50mM Hepes Na, pH7.5 5% v/v PEG3350, soaked for overnight in 5mM TW8972 in 0.1M HEPES Na pH7.5 10% v/v PEG3350 |