8EOL

CRYSTAL STRUCTURE OF NAGB-II PHOSPHOSUGAR ISOMERASE FROM SHEWANELLA DENITRIFICANS OS217 AT 2.17 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-18
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5419
Spacegroup name	P 21 21 21
Unit cell lengths	72.378, 78.746, 96.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.251 - 2.170
R-factor	0.1904
Rwork	0.188
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Structure with ligands GNPDA-GlcNol6P
RMSD bond length	0.010
RMSD bond angle	1.025
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.259	2.240
High resolution limit [Å]	2.170	2.170
Number of reflections	29534	2539
<I/σ(I)>	2.8
Completeness [%]	98.5
Redundancy	11
CC(1/2)	0.931	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M MgCl2, 0.1 M Tris, pH 8.5, 30% w/v PEG 4000. Crystals grew in the presence of 1mM GlcNAc6P; however, no density for the ligand was observed in the electron density maps.