9P6A

The catalytic domain of MEKK2 in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 32 2 1
Unit cell lengths	91.300, 91.300, 145.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.410 - 2.400
R-factor	0.2284
Rwork	0.227
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.716
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.327	5.241
Rmeas	0.335	5.364
Rpim	0.073	1.137
Number of reflections	28006	2751
<I/σ(I)>	9.1	0.78
Completeness [%]	100.0	100
Redundancy	21	22
CC(1/2)	0.997	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	298	0.1 MES pH 6, 0.5% w/v PEG 10K, 0.7 M sodium malonate pH 6.3. 1.5 mg/mL protein.