4XDS

Deoxyguanosinetriphosphate Triphosphohydrolase from Escherichia coli with Nickel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	189.800, 189.800, 296.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 3.354
R-factor	0.1739
Rwork	0.172
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.242
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.470
High resolution limit [Å]	3.350	3.350
Rmerge	0.147	0.699
Number of reflections	76628
<I/σ(I)>	8.1	2
Completeness [%]	98.6	98.7
Redundancy	6.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	283	Protein solution (10 mg/mL dGTPase, 20mM Tris-HCl, pH 7.0, 1mM deoxy-CCC) mixed 1:1 with well solution (0.5mM NH4SO4, 0.1M NaCitrate, 1M LiSO4, pH 5.6). Cryo conditions are well solution mixed with 25% ethylene glycol.