9U91

Complex of compound 31r and EGFR Del19/T790M/C797S/V948R

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-01
Detector	AGILENT ATLAS CCD
Wavelength(s)	0.97915
Spacegroup name	P 61 2 2
Unit cell lengths	75.806, 75.806, 223.681
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.570 - 3.200
R-factor	0.2311
Rwork	0.226
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.491
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.350
High resolution limit [Å]	3.200	3.200
Number of reflections	532830	8
<I/σ(I)>	17.3
Completeness [%]	95.1
Redundancy	16.9
CC(1/2)	1.000	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M calcium chloride 0.1M MES 6.5 33% PEG400