3VX4

Crystal Structure of the Nucleotide-Binding Domain of S. mutans ComA, a Bifunctional ATP-binding Cassette Transporter Involved in the Quorum-sensing Pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-21
Detector	MX-225HE
Wavelength(s)	0.9
Spacegroup name	P 62
Unit cell lengths	129.611, 129.611, 72.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.430 - 2.690
R-factor	0.19393
Rwork	0.191
R-free	0.24816
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ixe
RMSD bond length	0.016
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.690	2.690
Rmerge	0.170
Number of reflections	19445
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	277	20% polyethylene glycol 8000, 0.1M CAPS, 0.2M NaCl, pH 10.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K