9F7V

N-acetylglucosamine 6-phosphate dehydratase: GlcNAc6P substrate-bound state of NagS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9760
Spacegroup name	P 65 2 2
Unit cell lengths	88.366, 88.366, 284.455
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.660 - 2.590
R-factor	0.1924
Rwork	0.190
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.628
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.680
High resolution limit [Å]	2.590	2.590
Number of reflections	21362	2555
<I/σ(I)>	9.7
Completeness [%]	99.9
Redundancy	18.9
CC(1/2)	0.998	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2.0 M Ammonium sulphate, 0.1 M BIS-Tris, pH 5.5; after crystallosation, crystals were soaked in mother liquor with 10-20% glycerol as cryoprotectant