1OS1

Structure of Phosphoenolpyruvate Carboxykinase complexed with ATP,Mg, Ca and pyruvate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-18B
Synchrotron site	Photon Factory
Beamline	BL-18B
Detector technology	IMAGE PLATE
Collection date	1998-12-14
Detector	FUJI
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	126.200, 95.200, 46.800
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.204
Rwork	0.200
R-free	0.22000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aql
RMSD bond length	0.005 *
RMSD bond angle	1.260 *
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000 *
High resolution limit [Å]	1.800	1.800 *
Rmerge	0.037 *	0.450 *
Number of reflections	41488
Completeness [%]	78.3	69.4 *
Redundancy	2.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	21 *	ADP, Calcium Chloride, Magnesium Chloride, PEP, EDTA, ammonium acetate, sodium acetate buffer, dithiothreitol, PEG 4000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
10	1	drop	PEG4000	10 (%(w/v))
11	1	reservoir	sodium acetate	100 (mM)	pH4.8
12	1	reservoir	ammonium acetate	200 (mM)
13	1	reservoir	PEG4000	24 (%(w/v))
2	1	drop		5 (ml)
3	1	drop		5 (mM)
4	1	drop	ADP	2 (mM)
5	1	drop	PEP	2 (mM)
6	1	drop	EDTA	1 (mM)
7	1	drop	ammonium acetate	200 (mM)
8	1	drop	sodium acetate	100 (mM)	pH4.8
9	1	drop	dithiothreitol	0.1 (mM)