8CUR

Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	53.807, 70.554, 72.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.780 - 2.200
R-factor	0.2009
Rwork	0.198
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ek3
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.780	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.119	0.782
Number of reflections	14423	1209
<I/σ(I)>	18.5	3.3
Completeness [%]	99.6	99.4
Redundancy	12.9
CC(1/2)	0.990	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	0.2 M sodium chloride, 0.1 M MES, pH 6.0, 20% PEG6000