7QHL
Crystal structure of Cyclin-dependent kinase 2/cyclin A in complex with 3,5,7-Substituted pyrazolo[4,3-d]pyrimidine inhibitor 24
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 69.890, 163.900, 73.170 |
Unit cell angles | 90.00, 106.61, 90.00 |
Refinement procedure
Resolution | 46.960 - 1.700 |
R-factor | 0.2004 |
Rwork | 0.200 |
R-free | 0.22360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7b7s |
RMSD bond length | 0.017 |
RMSD bond angle | 1.571 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.960 | 46.960 | 1.800 |
High resolution limit [Å] | 1.700 | 5.070 | 1.700 |
Rmerge | 0.172 | 0.040 | 1.974 |
Rmeas | 0.185 | 0.043 | 2.136 |
Total number of observations | 1183665 | ||
Number of reflections | 168531 | 6452 | 26606 |
<I/σ(I)> | 10.77 | 43.49 | 0.97 |
Completeness [%] | 97.3 | 97.3 | 95.3 |
Redundancy | 7.023 | 6.772 | 6.778 |
CC(1/2) | 0.998 | 0.999 | 0.482 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291.15 | 70%: 10% w/v PEG 4,000, 20% v/v glycerol, 0.03 M NaNO3, 0.03 M Na2HPO4, 0.03 M (NH4)2SO4, 0.1 M Tris/Bicine pH 8.5 30%:20% w/v PEG 6000, 0.1 M Bicine, pH 9 |