7B7S
CDK2/cyclin A2 in complex with 3H-pyrazolo[4,3-f]quinoline-based derivative HSD1368
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 | 2020-06-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.077, 164.700, 73.411 |
Unit cell angles | 90.00, 106.28, 90.00 |
Refinement procedure
Resolution | 47.100 - 2.540 |
R-factor | 0.2482 |
Rwork | 0.246 |
R-free | 0.29060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6gva |
RMSD bond length | 0.011 |
RMSD bond angle | 1.623 |
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] | 47.100 | 47.100 | 2.700 |
High resolution limit [Å] | 2.540 | 7.550 | 2.540 |
Rmerge | 0.309 | 0.070 | 1.429 |
Rmeas | 0.342 | 0.076 | 1.599 |
Total number of observations | 241913 | ||
Number of reflections | 43971 | 2024 | 5834 |
<I/σ(I)> | 5.35 | 21.38 | 1 |
Completeness [%] | 84.0 | 97.9 | 69.2 |
Redundancy | 5.502 | 6.621 | 4.762 |
CC(1/2) | 0.968 | 0.997 | 0.468 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 80% Morpheus condition 35 containing: 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 and 20% of JCSG+ condition 59 containing: 14.4 % w/v PEG 8,000, 20% v/v Glycerol, 0.16 M calcium acetate, 0.08 M sodium cacodylate pH 6.5 |