6DIM

Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 from cocktail soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2016-03-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	50.111, 105.642, 194.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.988 - 1.810
R-factor	0.1872
Rwork	0.186
R-free	0.22670
RMSD bond length	0.007
RMSD bond angle	0.836
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.840
High resolution limit [Å]	1.810	1.820
Rmerge	0.071	0.882
Rpim	0.036	0.501
Number of reflections	93819	4647
<I/σ(I)>	29.2	2.3
Completeness [%]	97.8	98.5
Redundancy	4.2	3.8
CC(1/2)		0.622

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