6SFE

CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 7

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 21 1
Unit cell lengths	60.144, 44.150, 84.634
Unit cell angles	90.00, 95.14, 90.00

Refinement procedure

Resolution	51.030 - 1.080
R-factor	0.1198
Rwork	0.119
R-free	0.13930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uio
RMSD bond length	0.010
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.030	51.030	1.130
High resolution limit [Å]	1.080	3.400	1.080
Rmerge	0.067	0.032	0.343
Rmeas	0.080	0.039	0.433
Rpim	0.043	0.021	0.260
Number of reflections	187841	6132	25114
<I/σ(I)>	12.4
Completeness [%]	98.1	97.8	90.4
Redundancy	3.2	3.3	2.4
CC(1/2)	0.998	0.997	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	30% PEG 2000 MME, 100mM HEPES pH7