1K3C

Phosphoenolpyruvate carboxykinase in complex with ADP, AlF3 and Pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2000-02-04
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	124.738, 94.211, 46.336
Unit cell angles	90.00, 96.05, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.223 *
Rwork	0.223
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aq2
RMSD bond length	0.007
RMSD bond angle	1.420
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.076 *
Number of reflections	28609
<I/σ(I)>	9	2.5
Completeness [%]	76.0	18
Redundancy	2.45 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	21 *	ADP, Aluminum Nitrate, Magnesium Chloride, Sodium Fluoride, Pyruvate, EDTA, ammonium acetate, sodium acetate buffer, dithiothreitol, PEG 4000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 294.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
10	1	drop	PEG4000	12 (%(w/v))
11	1	reservoir	sodium acetate	100 (mM)	pH4.8
12	1	reservoir	ammonium acetate	200 (mM)
13	1	reservoir	PEG4000	30 (%(w/v))
14	1	reservoir	sodium pyruvate	20 (mM)
2	1	drop	ADP	2 (mM)
3	1	drop		0.8 (mM)
4	1	drop		5 (mM)
5	1	drop		4 (mM)
6	1	drop	EDTA	0.1 (mM)
7	1	drop	ammonium sulfate	200 (mM)
8	1	drop	sodium acetate	100 (mM)	pH4.8
9	1	drop	dithiothreitol	0.1 (mM)