6IDE

Crystal structure of the Vibrio cholera VqmA-Ligand-DNA complex provides molecular mechanisms for drug design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.780, 108.980, 214.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.326 - 2.510
R-factor	0.1932
Rwork	0.192
R-free	0.22940
Structure solution method	SAD
Data reduction software	xia2
Data scaling software	Aimless (0.6.2)
Phasing software	CRANK2
Refinement software	PHENIX (1.13_2998: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.580	53.580	2.580
High resolution limit [Å]	2.510	11.230	2.510
Rmerge	0.073	0.040	1.675
Rmeas	0.077	0.043	1.743
Rpim	0.021	0.014	0.475
Total number of observations	564429
Number of reflections	43223	566	3120
<I/σ(I)>	18.9
Completeness [%]	99.7	96.9	99.8
Redundancy	13.1	9.9	13.2
CC(1/2)	0.998	0.995	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		301	3.85% polyethylene glycol (PEG) 3350 and 0.165 M K2HPO4/NaH2PO4 pH 7.5