4L6C

Crystal structure of human mitochondrial deoxyribonucleotidase in complex with the inhibitor pib-t

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	CCD
Collection date	2011-06-01
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 43 21 2
Unit cell lengths	73.810, 73.810, 105.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.836 - 1.800
R-factor	0.151
Rwork	0.150
R-free	0.17200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.021
RMSD bond angle	2.120
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.836	1.850
High resolution limit [Å]	1.800	1.800
Rmerge		0.585
Number of reflections	27645
<I/σ(I)>	23.6	1.3
Completeness [%]	100.0	99.9
Redundancy	16.1	16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	8% PEG 8000, 20MM DIHYDROGEN POTASSIUM PHOSPHATE, 10% GLYCEROL, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K