8VQ4

CDK2-CyclinE1 in complex with allosteric inhibitor I-125A.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98.15
Detector technology	PIXEL
Collection date	2023-02-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	101.374, 101.374, 151.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.230 - 1.900
R-factor	0.193
Rwork	0.192
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kjs
RMSD bond length	0.014
RMSD bond angle	1.413
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.271	2.055
High resolution limit [Å]	1.842	1.896
Rmerge	0.071	4.640
Number of reflections	63226	329
<I/σ(I)>	23.5
Completeness [%]	79.5	18.8
Redundancy	12.4	11.4
CC(1/2)	1.000	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.21 M sodium citrate tribasic dihydrate, 19.5% PEG3350