8CW2

Crystal structure of TDP1 complexed with compound XZ760

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	2021-12-17
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	49.728, 104.758, 193.213
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.636 - 1.811
R-factor	0.1579
Rwork	0.156
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dhu
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	1.840
High resolution limit [Å]	1.810	1.810
Rmerge	0.075	0.692
Rpim	0.031	0.280
Number of reflections	89034	4242
<I/σ(I)>	21.9	2.1
Completeness [%]	95.9
Redundancy	6.7
CC(1/2)	0.997	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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 and 0.03 M sodium iodide