8U0M

Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-2-methylbut-2-en-1-yl monophosphate and ATP

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	96.568, 101.067, 64.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.830 - 2.540
R-factor	0.2321
Rwork	0.228
R-free	0.27370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lnt
RMSD bond length	0.002
RMSD bond angle	0.518
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.580
High resolution limit [Å]	2.540	2.540
Rmeas	0.109	0.601
Rpim	0.043	0.229
Number of reflections	19727	503
<I/σ(I)>	15.8
Completeness [%]	91.0	47.5
Redundancy	5.9
CC(1/2)	1.000	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	294	0.133 M magnesium formate, 10.0% PEG3350