4YIH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.918
Spacegroup name	P 1
Unit cell lengths	38.818, 46.451, 61.738
Unit cell angles	111.18, 88.16, 104.70

Refinement procedure

Resolution	57.440 - 1.820
R-factor	0.1868
Rwork	0.185
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l57
RMSD bond length	0.020
RMSD bond angle	2.083
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.443		1.930
High resolution limit [Å]	1.820	5.420	1.820
Rmerge	0.046	0.030	0.462
Number of reflections	33500	1229	5331
<I/σ(I)>	12.27	33.42	2.09
Completeness [%]	95.8	92.5	94.1
Redundancy	2.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	40 mM potassium phosphate monobasic, 6% PEG8000, 20% gycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K