8OY2

Human cyclin-dependent kinase 2 in complex with inhibitor HB-29260

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-07
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	54.360, 72.685, 72.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.490 - 2.618
R-factor	0.22304
Rwork	0.220
R-free	0.28261
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.511
Data reduction software	autoPROC
Data scaling software	autoPROC ((Version 1.1.7))
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.490	2.660
High resolution limit [Å]	2.618	2.618
Rmerge	0.120	0.590
Rmeas	0.130	0.740
Rpim	0.060	0.440
Number of reflections	8294	316
<I/σ(I)>	8.8	1.3
Completeness [%]	90.6	70.7
Redundancy	4.3
CC(1/2)	0.990	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277	MES pH7.0, PEG3350, ammonium acetate