5Y25

EGFR kinase domain mutant (T790M/L858R) with covalent ligand NS-062

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-05
Detector	RAYONIX MX225HE
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	148.291, 148.291, 148.291
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.816 - 3.102
R-factor	0.2167
Rwork	0.213
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5edp
RMSD bond length	0.005
RMSD bond angle	0.696
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.600	3.150
High resolution limit [Å]	3.100	3.100
Rmerge	0.080	0.585
Rpim	0.018	0.129
Number of reflections	10020	502
<I/σ(I)>	54.39	7.39
Completeness [%]	100.0	100
Redundancy	21.7	21.4
CC(1/2)		0.968

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100mM HEPES pH7.5, 10% PEG 10000, 8% ethylene glycol