5V2L

Mevalonate diphosphate mediated ATP binding mechanism of the mevalonate diphosphate decarboxylase from Enterococcus faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 2
Unit cell lengths	81.953, 97.684, 46.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.400 - 2.100
R-factor	0.1727
Rwork	0.172
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qt5
RMSD bond length	0.012
RMSD bond angle	1.074
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.400	2.180
High resolution limit [Å]	2.100	2.100
Rpim	0.034	0.193
Number of reflections	22595
<I/σ(I)>	24.1
Completeness [%]	99.8
Redundancy	4.4
CC(1/2)		0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	10 mM ATP, 26% PEG 3350, 50 mM sodium acetate, pH 4.6, and 5 mM MgCl2