6ER3

Ruminococcus gnavus IT-sialidase CBM40 bound to alpha2,3 sialyllactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	48.800, 72.350, 51.520
Unit cell angles	90.00, 105.10, 90.00

Refinement procedure

Resolution	39.480 - 1.370
R-factor	0.1512
Rwork	0.149
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw2
RMSD bond length	0.012
RMSD bond angle	1.649
Data reduction software	HKL-2000
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.910		1.410
High resolution limit [Å]	1.370	6.130	1.370
Rmerge	0.036	0.034	0.344
Rmeas	0.040	0.037	0.437
Number of reflections	53954	823	595
<I/σ(I)>	22.94	58.02	2.99
Completeness [%]	74.3	96.6	11.1
Redundancy	4.3		2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M ammonium chloride with 20% PEG 8000 crystal growth time was improved using micro-seeding Crystals were cryoprotected using the crystallisation condition supplemented with 25% (w/w) glycerol