6N0O

Crystal structure of Tdp1 catalytic domain in complex with compound XZ523

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	2016-11-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.767, 105.153, 194.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.670 - 1.943
R-factor	0.1806
Rwork	0.179
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.007
RMSD bond angle	0.861
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	1.980
High resolution limit [Å]	1.943	1.943
Rmerge	0.068	0.525
Rmeas	0.105	0.645
Rpim	0.048	0.300
Number of reflections	72905	3539
<I/σ(I)>	16.7	2.4
Completeness [%]	95.9	94.4
Redundancy	4.2	4.1
CC(1/2)		0.775

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