6G2M

Crystal structure of human mitochondrial 5'(3')-deoxyribonucleotidase in complex with the inhibitor PB-PAU

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	73.858, 73.858, 106.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 1.370
R-factor	0.1258
Rwork	0.125
R-free	0.15050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4yik
RMSD bond length	0.017
RMSD bond angle	2.117
Data reduction software	XDS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.860	1.450
High resolution limit [Å]	1.370	1.370
Rmeas	0.061	1.248
Number of reflections	62295	9903
<I/σ(I)>	23.56	1.93
Completeness [%]	99.9	99.7
Redundancy	10.1	10.2
CC(1/2)	1.000	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	291	100mM CHES, pH 9.5, 20% PEG8000