2R82

Pyruvate phosphate dikinase (PPDK) triple mutant R219E/E271R/S262D adapts a second conformational state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	90.352, 125.096, 183.978
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.600
Rwork	0.265
R-free	0.32500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kbl
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.760
High resolution limit [Å]	3.600	3.600
Rmerge	0.155	0.331
Number of reflections	11406
<I/σ(I)>	6.1	2.5
Completeness [%]	91.0	76.5
Redundancy	3.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	303	50% saturated ammonium sulfate, 0.1 M Na Hepes, 28 mg/ml protein (in 20 mM imidazole (pH 6.5), 0.1 mM EDTA, 100 mM KCl, and 1mM DTT), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 303K