8B2C

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	2015-04-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00556
Spacegroup name	P 2 21 21
Unit cell lengths	42.713, 47.080, 105.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.600 - 1.550
Rwork	0.167
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cnn
RMSD bond length	0.013
RMSD bond angle	1.758
Data reduction software	XDS (November 3, 2014)
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]	105.200	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.036	0.398
Rmeas	0.041	0.452
Rpim	0.019	0.209
Number of reflections	28123	3317
<I/σ(I)>	22.6	3.4
Completeness [%]	89.4	73.4
Redundancy	4.1	3.8
CC(1/2)	1.000	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	26 % (w/v) PEG 2000 MME, 0.1 M HEPES-NaOH