4C8B

Structure of the kinase domain of human RIPK2 in complex with ponatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Collection date	2013-06-22
Detector	DECTRIS HYBRID PIXEL
Spacegroup name	P 21 21 21
Unit cell lengths	58.735, 86.682, 137.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.060 - 2.750
R-factor	0.20263
Rwork	0.201
R-free	0.24361
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ppz
RMSD bond length	0.010
RMSD bond angle	1.295
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.740	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.120	1.030
Number of reflections	18905
<I/σ(I)>	12.1	2
Completeness [%]	100.0	100
Redundancy	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				16% PEG3350, 0.1M AMMONIUM CITRATE