9NIS

Alflutinib 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	145.928, 145.928, 145.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.630 - 2.230
R-factor	0.2354
Rwork	0.234
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.830
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	Inner shell	Outer shell
Low resolution limit [Å]	32.630	32.630	2.270
High resolution limit [Å]	2.230	6.045	2.230
Rmerge	0.102	0.039	3.098
Rmeas	0.108	0.041	3.256
Number of reflections	25278	1334	1276
<I/σ(I)>	12.6	42.3	0.8
Completeness [%]	100.0
Redundancy	10.3
CC(1/2)	0.999	0.999	0.305

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES, 1.0 M sodium citrate, 0.5 mM TCEP