9EOL

N-acetylglucosamine 6-phosphate dehydratase: inhibited 6-phosphogluconic acid state of NagS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9
Spacegroup name	P 65 2 2
Unit cell lengths	87.668, 87.668, 278.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.470 - 1.690
R-factor	0.1815
Rwork	0.180
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.228
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.500	1.720
High resolution limit [Å]	1.690	1.690
Number of reflections	75437	2724
<I/σ(I)>	20.9	1.7
Completeness [%]	100.0
Redundancy	19.7
CC(1/2)	1.000	0.799

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