5JVN

C3-type pyruvate phosphate dikinase: intermediate state of the central domain in the swiveling mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976252
Spacegroup name	P 6 2 2
Unit cell lengths	249.430, 249.430, 84.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.540 - 2.900
R-factor	0.1996
Rwork	0.198
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jvl
RMSD bond length	0.010
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.0)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.540	49.540	3.040
High resolution limit [Å]	2.900	9.620	2.900
Rmerge	0.089	0.051	0.597
Number of reflections	34537
<I/σ(I)>	13.9	35.8	2.7
Completeness [%]	99.9	99.1	100
Redundancy	6.9	5.7	6.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285.15	17 % (w/v) PEG 4000, 15 % (w/v) glycerol, 85 mM HEPES (pH 7.5), 5 % (v/v) isopropanol, 10 mM phosphoenol pyruvate, 2.5 mM magnesium sulfate, 1 mM 2'-Br-dAppNHp