9GLA

Crystal structure of a CDK2-based CDK7 mimic with inhibitor SY5609

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	C 2 2 21
Unit cell lengths	71.937, 109.786, 163.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.460 - 2.180
R-factor	0.20348
Rwork	0.201
R-free	0.24906
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.349
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.470	48.470	2.310
High resolution limit [Å]	2.180	6.500	2.180
Rmerge	0.322
Rmeas	0.335
Number of reflections	33815	1398	5245
<I/σ(I)>	9.47
Completeness [%]	99.3		97.1
Redundancy	13.3
CC(1/2)	0.996	0.998	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.8 M succinic acid pH 7.0