1PKH

STRUCTURAL BASIS FOR RECOGNITION AND CATALYSIS BY THE BIFUNCTIONAL DCTP DEAMINASE AND DUTPASE FROM METHANOCOCCUS JANNASCHII

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9800
Spacegroup name	P 21 3
Unit cell lengths	110.700, 110.700, 110.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.420
R-factor	0.186
Rwork	0.185
R-free	0.22000 *
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	0.028
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.048	0.358
Total number of observations	655273 *
Number of reflections	84993
<I/σ(I)>	56.3	7.5
Completeness [%]	99.8	100
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2 *	293	nanopure water, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-20 (mg/ml)
2	1	reservoir		150 (mM)
3	1	reservoir	dithiothreitol	2 (mM)
4	1	reservoir	sodium HEPES	50 (mM)	pH7.2