5JVJ

C4-type pyruvate phosphate dikinase: different conformational states of the nucleotide binding domain in the dimer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979938
Spacegroup name	C 1 2 1
Unit cell lengths	208.736, 69.044, 166.763
Unit cell angles	90.00, 112.84, 90.00

Refinement procedure

Resolution	38.421 - 2.898
R-factor	0.2373
Rwork	0.237
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vbh
RMSD bond length	0.002
RMSD bond angle	0.459
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_2386)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.000	49.000	2.990
High resolution limit [Å]	2.898	11.590	2.898
Rmerge	0.102	0.034	0.403
Number of reflections	48259
<I/σ(I)>	11
Completeness [%]	98.5	77.1	97.8
Redundancy	3.2	2.7	3.2
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	294.15	0.1 M MOPS (pH 7.0), 0.1 M magnesium formiate, 17 % (w/v) PEG 3350, 10 mM phosphoenol pyruvate, 10 mM nicotinamide adenine dinucleotide