6H5J

Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97925
Spacegroup name	P 2 21 21
Unit cell lengths	42.498, 46.598, 114.491
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.530 - 1.400
R-factor	0.12869
Rwork	0.126
R-free	0.17754
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.530	1.480
High resolution limit [Å]	1.400	1.400
Rmeas	0.044	0.437
Rpim	0.017	0.195
Number of reflections	40717	3409
<I/σ(I)>	10.8	2
Completeness [%]	89.4	52.8
Redundancy	6.1	4.7
CC(1/2)	0.999	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	24% PEG 4000, 0.1 M citrate/phosphate