7UFY

Crystal structure of TDP1 complexed with compound XZ766

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	2022-02-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.813, 104.732, 193.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.271 - 1.584
R-factor	0.1669
Rwork	0.166
R-free	0.19340
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	1.620
High resolution limit [Å]	1.580	1.580
Rmerge	0.068	0.671
Rmeas	0.073	0.738
Rpim	0.027	0.304
Number of reflections	137386	6750
<I/σ(I)>	35.8	2
Completeness [%]	99.9	99.6
Redundancy	7.2	5.6
CC(1/2)	0.996	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	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