6DJH

Crystal structure of Tdp1 catalytic domain in complex with compound XZ515

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2016-11-20
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	50.074, 105.149, 194.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.080 - 1.918
R-factor	0.1787
Rwork	0.177
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.007
RMSD bond angle	0.872
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	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.088	0.957
Rpim	0.036	0.343
Number of reflections	78029	3767
<I/σ(I)>	28.4
Completeness [%]	98.3	96.5
Redundancy	6.8	6.6
CC(1/2)		0.754

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