6MZ0

Crystal structure of Tdp1 catalytic domain in complex with compound XZ530

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	2017-02-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.883, 105.177, 193.443
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.941 - 1.969
R-factor	0.1789
Rwork	0.177
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.007
RMSD bond angle	0.868
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	2.000
High resolution limit [Å]	1.969	1.969
Rmerge	0.092	0.756
Rmeas	0.143	0.897
Rpim	0.058	0.397
Number of reflections	73105	3632
<I/σ(I)>	15.4	2.2
Completeness [%]	100.0	100
Redundancy	6	5
CC(1/2)		0.684

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