9NHW

Oritinib 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	2024-05-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	I 2 3
Unit cell lengths	146.299, 146.299, 146.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.710 - 2.730
R-factor	0.2395
Rwork	0.238
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.874
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]	32.713	32.713	2.780
High resolution limit [Å]	2.730	7.391	2.733
Rmerge	0.149	0.049	2.633
Rmeas	0.156	0.052	2.769
Rpim	0.048	0.017	0.851
Number of reflections	13968	6964	7423
<I/σ(I)>	11.5	30.7	1
Completeness [%]	100.0
Redundancy	10.6
CC(1/2)	0.997	0.997	0.342

Crystallization Conditions

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