9GZH

PDGFRA-T674I in complex with covalent ponatinib derivative 19

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999
Spacegroup name	P 6
Unit cell lengths	135.920, 135.920, 34.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.980 - 2.200
R-factor	0.1834
Rwork	0.182
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.630
Data reduction software	XDS (1.14_3260)
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.980	2.320
High resolution limit [Å]	2.200	2.200
Number of reflections	19061	2353
<I/σ(I)>	19.17	2.89
Completeness [%]	100.0
Redundancy	20
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	5 mg/mL, 18% PEG3350, 100 mM KCl