6N19

Crystal structure of Tdp1 catalytic domain in complex with compound XZ578

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	CCD
Collection date	2017-02-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.962, 105.063, 193.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.285 - 1.501
R-factor	0.18
Rwork	0.180
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.005
RMSD bond angle	0.830
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.046	0.806
Rmeas	0.061	0.900
Rpim	0.023	0.353
Number of reflections	157054	7498
<I/σ(I)>	37.2	2
Completeness [%]	96.2	92.9
Redundancy	6.5	5.7
CC(1/2)		0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1M 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