6TU9

The ROR1 Pseudokinase Domain Bound To Ponatinib

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	2018-12-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 1 21 1
Unit cell lengths	54.290, 85.969, 72.980
Unit cell angles	90.00, 91.05, 90.00

Refinement procedure

Resolution	42.980 - 1.940
R-factor	0.2105
Rwork	0.209
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gt4
RMSD bond length	0.007
RMSD bond angle	0.847
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.980	1.990
High resolution limit [Å]	1.940	1.940
Number of reflections	49088	3246
<I/σ(I)>	8	2
Completeness [%]	98.9
Redundancy	5
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M MES pH 7.2, 12% PEG20K