9MSS

Limertinib in complex with WT EGFR

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	I 2 3
Unit cell lengths	146.186, 146.186, 146.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.460 - 2.090
R-factor	0.222
Rwork	0.221
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.736
Data reduction software	XDS (BUILT 20230630)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.460	2.122
High resolution limit [Å]	2.086	2.086
Rmerge	0.084	2.478
Rmeas	0.091	2.676
Rpim	0.034	0.995
Number of reflections	31022	11162
<I/σ(I)>	11.7	0.8
Completeness [%]	100.0	100
Redundancy	6.9	7.2
CC(1/2)	0.999	0.335

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.0 M sodium citrate, 0.1 MES, 5.0 mM TCEP