8XB1

Crystal structure of FLT3 in complex with a Pyrazinamide Macrocycle derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-30
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	83.127, 83.127, 139.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.366 - 2.850
R-factor	0.236
Rwork	0.230
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.720
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	139.210	2.952
High resolution limit [Å]	2.850	2.850
Rmerge	0.103	2.565
Rpim	0.021	0.532
Number of reflections	11969	1154
<I/σ(I)>	24.02
Completeness [%]	99.9
Redundancy	24.8
CC(1/2)	1.000	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Li2SO4, 0.1 M CAPS, 1.2 M NaH2PO4, 1.0 M K2PO4