6MJ5

Crystal structure of Tdp1 catalytic domain in complex with compound XZ519

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-21
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.156, 105.686, 193.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.420 - 1.853
R-factor	0.1785
Rwork	0.177
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jy1
RMSD bond length	0.006
RMSD bond angle	0.830
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	1.880
High resolution limit [Å]	1.850	1.850
Rmeas	0.113	0.873
Rpim	0.043	0.342
Number of reflections	83875	4046
<I/σ(I)>	25.7	2.5
Completeness [%]	95.0	93.8
Redundancy	6.5	6
CC(1/2)		0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	protein 22 mg/mL 0.1M 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