6MYZ

Crystal structure of Tdp1 catalytic domain in complex with compound XZ520

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	2016-11-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	50.065, 105.586, 194.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.634 - 1.661
R-factor	0.1924
Rwork	0.192
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.006
RMSD bond angle	0.813
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	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.068	0.780
Rmeas	0.090	0.760
Rpim	0.035	0.298
Number of reflections	121959	6033
<I/σ(I)>	42.2	3.3
Completeness [%]	99.7	100
Redundancy	6.7	6.7
CC(1/2)		0.831

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