9O35

Crystal structure of DoxA in complex with daunorubicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	Excillum MetalJet D2+ 70 kV
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-17
Detector	DECTRIS EIGER2 R 4M
Wavelength(s)	1.3
Spacegroup name	C 2 2 21
Unit cell lengths	101.773, 108.956, 181.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.740 - 2.190
R-factor	0.2085
Rwork	0.207
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	2.250
High resolution limit [Å]	2.190	2.190
Rpim	0.041	0.489
Number of reflections	99265	6426
<I/σ(I)>	11.7	1.28
Completeness [%]	100.0	89.95
Redundancy	6.9	4.2
CC(1/2)	0.998	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	1.65 M ammonium sulfate, 0.1 M bis-tris, 2% trehalose