9PE8

CDK6 to CDK4 active site surrogate in complex with PF-07220060

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]	95
Detector technology	PIXEL
Collection date	2018-11-08
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.0
Spacegroup name	I 4
Unit cell lengths	101.270, 101.270, 59.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 1.800
R-factor	0.2258
Rwork	0.224
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.730	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	27991	725
<I/σ(I)>	16.85
Completeness [%]	86.1
Redundancy	6.7
CC(1/2)	0.999	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well volume: 50.0 uL Well Ingredients: Salt: 0.2714285714 M (1.357142857 uL of stock 10.0 M) Ammonium Nitrate Precipitant: 9.4545454545 %w/v (9.4545454545 uL of stock 50.0 %w/v) PEG 3350 Buffer: 0.1 M (5.0 uL of stock 1.0 M) MES (pH 6.00) Plate setup temperature: 21 C Plate incubation temperature: 13 C Drop volume from well: 0.3 uL Drop protein volume: 0.3 uL Protein Formulation Composition: Protein: quad mutant (6.80 mg/mL) (0.20 mM) Ligand: PF-7220060 (1.00 mM)