6RAB

Ruminococcus gnavus sialic acid aldolase Wild Type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96863
Spacegroup name	C 1 2 1
Unit cell lengths	134.766, 120.592, 88.264
Unit cell angles	90.00, 148.38, 90.00

Refinement procedure

Resolution	68.170 - 1.960
R-factor	0.209
Rwork	0.207
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.173	68.170	2.190
High resolution limit [Å]	1.960	6.180	2.060
Rmerge	0.071	0.061	0.274
Rmeas	0.109		0.365
Rpim	0.074	0.060	0.249
Number of reflections	26391	5548	1306
<I/σ(I)>	7.9	11.9	4
Completeness [%]	52.5	99.9	5.3
Redundancy	3.2	3.2	3.3
CC(1/2)	0.991	0.989	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M 1,6-hexandiol, 0.2 M 1-butanol, 0.2 M 1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol, 0.1 M Hepes/MOPS pH 6.5, 20% ethylene glycol, 10% PEG 8000