6RS6

X-ray crystal structure of LsAA9B

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)	0.9900
Spacegroup name	P 21 21 21
Unit cell lengths	35.190, 72.480, 78.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.930 - 1.600
R-factor	0.13903
Rwork	0.137
R-free	0.18219
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eja
RMSD bond length	0.009
RMSD bond angle	1.403
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	0.108	0.678
Number of reflections	27139	4369
<I/σ(I)>	14.07	2.74
Completeness [%]	99.6	98.5
Redundancy	7.83	6.01
CC(1/2)	0.998	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	20%(w/v) Polyethylene glycol monomethyl ether 500 10%(w/v) Polyethylene glycol 20.000 0.1 M Imidazole/MES (pH6.5) 0.02 M Glutamate, Alanine, Glycine, Lysine, and Serine (some racemic).