6W4R

Structure of Tdp1 catalytic domain in complex with inhibitor XZ633p

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.719, 105.624, 194.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.164 - 1.819
R-factor	0.1836
Rwork	0.182
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dhu
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.819	4.940	1.819
Rmerge	0.103	0.034	0.935
Rmeas	0.112	0.037	1.029
Rpim	0.044	0.015	0.424
Number of reflections	92596	4992	4592
<I/σ(I)>	10.6
Completeness [%]	99.9	99.8	99.9
Redundancy	6.5	6.5	5.8
CC(1/2)		0.998	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	0.1 M MOPS/HEPES-Na pH 7.5 10% W/V PEG 8000 20% V/V ETHYLENE GLYCOL 0.03M SODIUM FLUORIDE 0.03M SODIUM BROMIDE 0.03M SODIUM IODIDE