1K3D

Phosphoenolpyruvate carboxykinase in complex with ADP and AlF3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-18B
Synchrotron site	Photon Factory
Beamline	BL-18B
Temperature [K]	290
Detector technology	DIFFRACTOMETER
Collection date	1998-12-14
Detector	WEISSENBERG
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	126.033, 95.844, 46.608
Unit cell angles	90.00, 95.59, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.196 *
Rwork	0.196
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1AQ2
RMSD bond length	0.006
RMSD bond angle	23.400 *
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]	40.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.071 *
Number of reflections	35758
<I/σ(I)>	3.8
Completeness [%]	96.0	87.1
Redundancy	3.07 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	21 *	ADP, Aluminum Nitrate, Magnesium Chloride, Sodium Fluoride, 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))
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)