32AW

Crystal structure of human CDK9/cyclin K in complex with NVP-2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32
Unit cell lengths	146.228, 146.228, 100.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.860 - 3.250
R-factor	0.2683
Rwork	0.265
R-free	0.30210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.899
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.860	3.330
High resolution limit [Å]	3.250	3.250
Rmerge		1.433
Rmeas	0.338	2.018
Number of reflections	29365	496
<I/σ(I)>	1.74	0.51
Completeness [%]	78.7
Redundancy	3	1.1
CC(1/2)	0.990	-0.094

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	288	0.1 M potassium phosphate (pH 5.6), 0.05 M MgCl2, 8% (w/v) polyethylene glycol 8000, and 10% (v/v) ethylene glycol