5JVL

C4-type pyruvate phospate dikinase: nucleotide binding domain with bound ATP analogue

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	2014-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.919344
Spacegroup name	P 1
Unit cell lengths	69.980, 108.450, 152.760
Unit cell angles	106.22, 101.81, 98.32

Refinement procedure

Resolution	19.790 - 2.900
R-factor	0.2119
Rwork	0.211
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jvj
RMSD bond length	0.017
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.790	3.000
High resolution limit [Å]	2.900	6.190	2.900
Rmerge	0.097	0.039	0.445
Number of reflections	90103
<I/σ(I)>	12.4	26.1	2.9
Completeness [%]	98.8	98.1	98.7
Redundancy	3.9	3.6	3.9
CC(1/2)	0.995

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, 0.75 mM 2'-Br-dAppNHp