6JZ0

Crystal structure of EGFR kinase domain in complex with compound 78

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	145.124, 145.124, 145.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.496 - 2.860
R-factor	0.1932
Rwork	0.191
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m17
RMSD bond length	0.007
RMSD bond angle	1.024
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.960
High resolution limit [Å]	2.860	6.150	2.860
Rmerge	0.074	0.027	0.473
Number of reflections	11675	1179	1172
<I/σ(I)>	10.6
Completeness [%]	97.9	93.5	99.8
Redundancy	3.7	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	1.0M Ammonium citrate tribase, 0.1M Bis-Tris propane, pH7.0