8U0L

Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-But-2-en-1-yl 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)	0.98000
Spacegroup name	P 21 21 2
Unit cell lengths	96.601, 101.109, 64.966
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.760 - 2.800
R-factor	0.2413
Rwork	0.236
R-free	0.28680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lnt
RMSD bond length	0.003
RMSD bond angle	0.634
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]	38.760	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.131	1.006
Rpim	0.083	0.783
Number of reflections	15975	2060
<I/σ(I)>	9.3	1.2
Completeness [%]	98.1
Redundancy	6.2
CC(1/2)	0.997	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	294	0.13 M magnesium formate, 10% PEG3350