6H5G

Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 3

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 21 21 2
Unit cell lengths	46.726, 114.632, 42.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.730 - 1.040
R-factor	0.12471
Rwork	0.124
R-free	0.14436
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uio
RMSD bond length	0.009
RMSD bond angle	1.466
Data reduction software	XDS
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]	46.730	1.100
High resolution limit [Å]	1.040	1.040
Rmerge	0.062	0.777
Rmeas	0.068	0.893
Rpim	0.028	0.430
Number of reflections	109612	15714
<I/σ(I)>	16.9	2.2
Completeness [%]	99.9	99.5
Redundancy	10.2	7.9
CC(1/2)	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	26% PEG 2000 MME, 100mM HEPES