8U0N

Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to 2-cyclopentylideneethyl monophosphate and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 2
Unit cell lengths	96.820, 101.064, 64.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.780 - 2.500
R-factor	0.2202
Rwork	0.216
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lnt
RMSD bond length	0.002
RMSD bond angle	0.623
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.780	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.089	0.996
Rpim	0.055	0.641
Number of reflections	22665	2486
<I/σ(I)>	13.4
Completeness [%]	99.8
Redundancy	6.6
CC(1/2)	0.999	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.113 M magnesium formate, 10% PEG3350