6UNQ

Kinase domain of ALK2-K493A with AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1111
Spacegroup name	C 2 2 21
Unit cell lengths	59.464, 86.862, 138.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.070 - 2.400
R-factor	0.2209
Rwork	0.218
R-free	0.28260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q4u
RMSD bond length	0.008
RMSD bond angle	1.118
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.070	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.027	0.123
Rmeas	0.034	0.159
Rpim	0.021	0.099
Number of reflections	14236	1478
<I/σ(I)>	20.9	5.2
Completeness [%]	99.3	99.5
Redundancy	3.6	3.4
CC(1/2)	0.999	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES 6.5 pH, 20 %v/v Ethylene glycol, 7 %w/v PEG 8000