1N3B

Crystal Structure of Dephosphocoenzyme A kinase from Escherichia coli

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97957, 0.97941
Spacegroup name	P 1 21 1
Unit cell lengths	55.500, 82.410, 76.000
Unit cell angles	90.00, 94.77, 90.00

Refinement procedure

Resolution	40.000 - 1.800
Rwork	0.217
R-free	0.24600
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.260
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.880
High resolution limit [Å]	1.800	1.800 *
Rmerge	0.063 *	0.546 *
Total number of observations	380533 *
Number of reflections	56459 *
<I/σ(I)>	26.1
Completeness [%]	88.7 *	71.1 *
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	21 *	PEG 8000, cacodylate buffer, ammonium sulfate, glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-Cl	20 (mM)	pH7.5
2	1	drop		0.2 (M)
3	1	drop	glycerol	5 (%(v/v))
4	1	drop	dithiothreitol	10 (mM)
5	1	drop	protein	9.3 (mg/ml)
6	1	reservoir	PEG8000	20 (%(w/v))
7	1	reservoir	cacodylate	50 (mM)	pH6.5
8	1	reservoir	ammonium sulfate	0.2 (M)
9	1	reservoir	glycerol	5 (%(v/v))