7NCF

Crystal structure of HIPK2 in complex with MU135 (compound 21e)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00000
Spacegroup name	P 62
Unit cell lengths	133.855, 133.855, 56.771
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.810 - 2.720
R-factor	0.1973
Rwork	0.195
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p5s
RMSD bond length	0.012
RMSD bond angle	1.249
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.810	43.810	2.870
High resolution limit [Å]	2.720	8.600	2.720
Rmerge	0.073	0.028	0.992
Rmeas	0.082	0.030	1.123
Rpim	0.028	0.010	0.372
Number of reflections	15846	537	2303
<I/σ(I)>	17.4		2
Completeness [%]	99.9	99	100
Redundancy	8.8	8	9.1
CC(1/2)	0.999	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	10% v/v isopropanol, 0.2 M NaCl and 0.1 M HEPES, pH 7.5