6H5C

Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1

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	2017-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	42.878, 43.844, 73.261
Unit cell angles	92.26, 93.05, 119.25

Refinement procedure

Resolution	38.140 - 1.140
R-factor	0.15264
Rwork	0.151
R-free	0.18242
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uio
RMSD bond length	0.010
RMSD bond angle	1.498
Data reduction software	XDS (1.0.5)
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.140	1.200
High resolution limit [Å]	1.140	1.140
Rmerge	0.071	0.670
Rmeas	0.101	0.948
Rpim	0.071	0.670
Number of reflections	150270	21721
<I/σ(I)>	6.3	1.4
Completeness [%]	88.6	87.6
Redundancy	1.8	1.7
CC(1/2)	0.996	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	24% PEG 2000 MME, 100 mM HEPES