5J3P

Crystal structure of the catalytic domain of human tyrosyl DNA phosphodiesterase 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	92.545, 92.545, 119.075
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.793 - 3.100
R-factor	0.2575
Rwork	0.256
R-free	0.29140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gyz
RMSD bond length	0.002
RMSD bond angle	0.477
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.793	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.151	0.843
Number of reflections	20418
<I/σ(I)>	9.6	1.7
Completeness [%]	99.8	99.7
Redundancy	4.8	4.9
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Bis-Tris propane pH 7.0, 0.5 M NaCl, 0.05 M magnesium acetate, 1.5% v/v Trimethylamine N-oxide