6G2N

Crystal structure of human cytosolic 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	2016-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	38.877, 47.231, 61.795
Unit cell angles	67.86, 88.69, 77.37

Refinement procedure

Resolution	42.410 - 1.400
R-factor	0.1521
Rwork	0.151
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yih
RMSD bond length	0.017
RMSD bond angle	2.020
Data reduction software	XDS
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.410	1.490
High resolution limit [Å]	1.400	1.400
Rmeas	0.026	0.556
Number of reflections	68116	11048
<I/σ(I)>	18.84
Completeness [%]	87.8	87.9
Redundancy	2.22	2.21
CC(1/2)	1.000	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	291	Morpheus H2, 0.1M MES/imidazole pH 6.5, 10% PEG 8000, 20% ethylene glycol, 0.02M of each amino acid,