6RS7

X-ray crystal structure of LsAA9B (deglycosylated form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	35.080, 72.990, 79.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.15476
Rwork	0.152
R-free	0.21142
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eja
RMSD bond length	0.009
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.084	0.820
Number of reflections	27139	4106
<I/σ(I)>	14.39	1.94
Completeness [%]	98.5	91.7
Redundancy	5.81	3.59
CC(1/2)	0.998	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	16%(w/v) MPD (racemic) 16%(w/v) PEG 1000 16%(w/v) PEG 3350 20 mM of Glutamate, Alanine, Glycine, Lysine, and Serine (some racemic). 30 mM of each of NaNO3; Na2HPO4; (NH4)2SO4 100 mM Imidazole/MES 0.1 M (pH6.5)