9QEK

Structure of Human ROS1 Kinase Domain Harboring the G2032R Solvent-front Mutation in Complex with Zidesamtinib (NVL-520)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-19
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.885603
Spacegroup name	P 64
Unit cell lengths	106.020, 106.020, 50.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.703 - 2.205
Rwork	0.201
R-free	0.27220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.981
Data reduction software	XDS (20220820)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (5.8.0419)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.703	2.427
High resolution limit [Å]	2.205	2.205
Rmerge	0.086	1.373
Rmeas	0.093	1.495
Rpim	0.034	0.585
Number of reflections	12138	1214
<I/σ(I)>	11.2	1.5
Completeness [%]	73.4	29.7
Redundancy	7.6	6.4
CC(1/2)	0.998	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.83	285	0.6 M Potassium Thiocyanate, 0.1 M Citric Acid/Tri-sodium Citrate pH 4.83, 22% w/v PEG 3350