1HDI

Pig muscle 3-PHOSPHOGLYCERATE KINASE complexed with 3-PG and MgADP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-06-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	50.500, 105.200, 35.900
Unit cell angles	90.00, 98.40, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.207
Rwork	0.207
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	THE STARTING MODEL WAS CHOSEN AS THE STRUCTURE OF THE MNADP BINARY COMPLEX OF PIG MUSCLE PGK CRYSTALLISED IN THE PRESENCE OF AMMONIUM SULPHATE (MAY ET AL. PERSONAL COMM.).
RMSD bond length	0.011
RMSD bond angle	24.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.880
High resolution limit [Å]	1.800	1.800
Rmerge	0.081	0.244
Total number of observations	125740 *
Number of reflections	34292
<I/σ(I)>	17	3
Completeness [%]	95.6	98.1
Redundancy	2.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	15 *	THE ENZYME WAS DIALYSED IN 30 MM NAK-PHOSPHATE BUFFER, PH=8.0. SINGLE CRYSTALS WERE GROWN AT 15C WITHIN A FEW WEEKS IN HANGING DROPS (10-15 ML EACH) INITIALLY CONTAINING 1.25 M NAK-PHOSPHATE (PH=8.0), 100 MM 3-PG, 25 MM MGCL2, 20 MM ADP, 10 MM DITHIOTHREITOL, 0.02% NAN3 AND 15 MG/ML PGK. RESERVOIR SOLUTIONS CONTAINED 2.4-2.75 M NAK-PHOSPHATE(PH=8.0)., pH 7.70

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium potassium phosphate	1.25 (M)
2	1	drop	3-PG	100 (mM)
3	1	drop		25 (mM)
4	1	drop	ADP	20 (mM)
5	1	drop	dithiothreitol	10 (mM)
6	1	drop		0.02 (%(w/v))
7	1	drop	PGK	15 (mg/ml)
8	1	reservoir	sodium potassium phosphate	2.4-2.75 (M)