3PY1
CDK2 ternary complex with SU9516 and ANS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2010-10-21 |
Detector | RIGAKU |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.350, 70.190, 71.480 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.580 - 2.050 |
R-factor | 0.199 |
Rwork | 0.199 |
R-free | 0.25100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1pw2 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.400 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | CNS (1.2) |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.044 | 0.044 |
Number of reflections | 17189 | |
<I/σ(I)> | 23 | 4.8 |
Completeness [%] | 98.7 | 99.5 |
Redundancy | 4.3 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 5 mg/mL CDK2, 1.5 mM SU9516, 15% (v/v) PEG3350, 50 mM HEPES/NaOH, soaked for 24 hrs in 15 mM ANS, 2 mM SU9516, 50 mM HEPES, 50 mM Na/K phosphate, 7.5% (v/v) PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K |