36IQ

Structure of de novo designed doxorubicin binding protein with doxorubicin bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11582
Spacegroup name	P 32 2 1
Unit cell lengths	42.700, 42.700, 174.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.240 - 1.560
R-factor	0.2211
Rwork	0.218
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5848)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.350	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.177	1.557
Rmeas	0.182	1.609
Number of reflections	27441	1348
<I/σ(I)>	19	3.8
Completeness [%]	99.7
Redundancy	35.3	30.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	500 mM HEPES, 489 mM Sodium Citrate,68.5 mM Sodium Chloride, 5 mM Sodium phosphate dibasic, 0.9 mM Potassium phosphate monobasic, 1.35 mM Potassium chloride, pH 7.25