9PE7

CDK6 to CDK4 active site surrogate in complex with compound 6

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	2018-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	I 4
Unit cell lengths	101.440, 101.440, 59.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.900 - 2.050
R-factor	0.2156
Rwork	0.213
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.900	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	19156	12856
<I/σ(I)>	22.77
Completeness [%]	97.9	81.59
Redundancy	6.7
CC(1/2)	0.999	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well volume: 100.0 uL Well Ingredients: Precipitant: 4.0 %w/v (8.0 uL of stock 50.0 %w/v) PEG 3350 Salt: 5.0 mM (5.0 uL of stock 100.0 mM) Calcium chloride dihydrate Salt: 0.0928571429 M (9.2857142857 uL of stock 1.0 M) Ammonium Nitrate Plate setup temperature: 21 C Plate incubation temperature: 13 C Drop volume from well: 1.0 uL Drop protein volume: 1.0 uL Protein formulation name: LJIC-3730A1 + PF-6825089 b Protein Formulation Composition: Protein: CDK6 mutated to look like CDK4 (6.87 mg/mL) Compound: PF-6825089 (1.00 mM)