8B2A

Crystal structure of type I dehydroquinase from Salmonella typhi inhibited by an epoxide derivative

This is a non-PDB format compatible entry.

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	2020-10-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 2 1
Unit cell lengths	36.382, 79.574, 83.535
Unit cell angles	90.00, 101.17, 90.00

Refinement procedure

Resolution	79.701 - 1.650
Rwork	0.219
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sfh
RMSD bond length	0.008
RMSD bond angle	1.503
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.950	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.027	0.323
Rmeas	0.032	0.381
Rpim	0.017	0.202
Number of reflections	54904	7939
<I/σ(I)>	19.1	3.4
Completeness [%]	98.0	97.7
Redundancy	3.4	3.5
CC(1/2)	1.000	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	20% (w/v) PEG 3350, 0.1 M Bis-Tris-HCl, 0.2 M lithium sulfate