6RD1

Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant in complex with sialic acid

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	2018-05-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	95.050, 121.740, 74.470
Unit cell angles	90.00, 119.49, 90.00

Refinement procedure

Resolution	68.430 - 1.892
R-factor	0.19
Rwork	0.188
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rab
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.431	68.431	2.145
High resolution limit [Å]	1.892	6.257	1.892
Rmerge	0.117	0.039	1.006
Rmeas	0.128	0.043	1.095
Rpim	0.051	0.018	0.429
Number of reflections	31874	1594	1595
<I/σ(I)>	7.7	30.7	1.8
Completeness [%]	54.3	95.9	8.7
Redundancy	6.2	5.9	6.2
CC(1/2)	0.997	0.998	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M Tris/Bicine pH 8.5, 20% ethylene glycol, 10% PEG 8000, soaked with 5mM Neu5Ac prior to plunge freezing