8EYM

CRYSTAL STRUCTURE OF NAGB-II PHOSPHOSUGAR ISOMERASE FROM SHEWANELLA DENITRIFICANS OS217 IN COMPLEX WITH GLUCITOLAMINE-6-PHOSPHATE AND N-ACETYLGLUCOSAMINE-6-PHOSPHATE AT 2.31 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	2018-10-16
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	73.181, 80.237, 91.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.746 - 2.311
R-factor	0.1877
Rwork	0.186
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SdNagBII-GlcNol6P
RMSD bond length	0.008
RMSD bond angle	1.056
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]	39.750	2.350
High resolution limit [Å]	2.310	2.310
Rmerge		0.223
Number of reflections	22873	2757
<I/σ(I)>	36.1
Completeness [%]	94.4
Redundancy	4.6
CC(1/2)	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M MgCl2, 0.25 M Tris-HCl pH 8.5, 30% w/v PEG 4000. Crystals containing GlcNol6P and GlcNAc6P grew in the presence of 1 mM GlcNAc6P and were soaked in the crystallization drop with 1 mM GlcNol6P five minutes before freezing for data collection.