8UZZ

Structure of TDP1 catalytic domain complexed with compound IB03

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.900, 104.992, 193.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.853 - 1.930
R-factor	0.1637
Rwork	0.162
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.868
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.930	1.930
Rpim	0.049	0.395
Number of reflections	77695	3778
<I/σ(I)>	16.6
Completeness [%]	100.0	100
Redundancy	7.4	7
CC(1/2)	0.993	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MOPS/HEPES-Na pH 7.5, 10% (w/v) PEG 8000, 20% (v/v) ethylene glycol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide