8U2A

Crystal structure of NanI in complex with Neu5,9Ac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-05
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	69.482, 72.331, 97.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.930 - 1.990
R-factor	0.2141
Rwork	0.212
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.968
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.990	1.990
Rmeas	0.158	0.452
Rpim	0.064	0.261
Number of reflections	33504	1509
<I/σ(I)>	11	3.1
Completeness [%]	97.8	88.7
Redundancy	5.1	2.4
CC(1/2)	0.982	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	15mM Neu5Ac, 20% PEG 3350, 0.2M KNO3, ph 7.0