1NQZ

The structure of a CoA pyrophosphatase from D. Radiodurans complexed with a magnesium ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	90
Detector technology	CCD
Collection date	2002-10-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1.009
Spacegroup name	P 21 21 2
Unit cell lengths	40.618, 94.066, 43.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.700
Rwork	0.216
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nqy
RMSD bond length	0.012
RMSD bond angle	1.380
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.700
Rmerge	0.062 *
Total number of observations	100105 *
Number of reflections	19112
<I/σ(I)>	15.4
Completeness [%]	99.6	97.5 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5 *	20 *	PEG1500, MES buffer, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7 (mg/ml)
2	1	drop	Tris	50 (mM)	pH7.5
3	1	drop	EDTA	1 (mM)
4	1	reservoir	PEG1500	27 (%)
5	1	reservoir	sodium citrate	100 (mM)	pH6.0