7RWE

Crystal structure of CDK2 liganded with compound GPHR787

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	170
Detector technology	CCD
Collection date	2018-09-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	53.880, 72.380, 72.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.250 - 1.590
R-factor	0.2169
Rwork	0.216
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kd1
Data reduction software	HKL-2000
Data scaling software	Aimless (0.5.31)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.520	72.520	1.140
High resolution limit [Å]	1.120	6.150	1.120
Rmerge	0.066	0.054
Rmeas	0.069	0.057
Rpim	0.020	0.018
Total number of observations	1227310
Number of reflections	38703	738	2447
<I/σ(I)>	11.9
Completeness [%]	93.3	95.7	46.1
Redundancy	12.1	10.9	3
CC(1/2)	0.998	0.989	0.044

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	4.5mg/mL CDK2 protein crystalized at 0.1M Hepes Na, pH7.5, 10%PEG3350 condition, then soaked with 10mM GPHR787 for 24 hours