4XUF

Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	80
Detector technology	CCD
Collection date	2014-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.726, 75.492, 153.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.455 - 3.200
R-factor	0.2992
Rwork	0.297
R-free	0.32040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rjb
RMSD bond length	0.004
RMSD bond angle	0.874
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: dev_1839))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.209	0.120	0.597
Rmeas	0.248	0.144	0.717
Rpim	0.131	0.078	0.390
Total number of observations	32682
Number of reflections	9403
<I/σ(I)>	5.3
Completeness [%]	94.3	99.5	77.1
Redundancy	3.5	3.5	2.9
CC(1/2)		0.980	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1 M Tris-HCl, pH 7.5, 32% PEG 3350