3VOT

Crystal structure of L-amino acid ligase from Bacillus licheniformis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.090, 90.030, 154.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.460 - 1.800
R-factor	0.1981
Rwork	0.196
R-free	0.24070
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.159
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.3.16)
Phasing software	SOLVE (2.13)
Refinement software	REFMAC (refmac_5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.010	30.010	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.129
Total number of observations		14924	54145
Number of reflections	73218
<I/σ(I)>	9.7066
Completeness [%]	96.4	99.23	90.46
Redundancy	5.62	5.71	5.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	100mM CaCl2, 24-27%(w/v) PEGMME 550, 4%(v/v) isopropanol in 100mM imidazole, pH 6.5, VAPOR DIFFUSION, temperature 293.15K
2	VAPOR DIFFUSION	6.5	293.15	100mM CaCl2, 24-27%(w/v) PEGMME 550, 4%(v/v) isopropanol in 100 mM imidazole, pH 6.5, VAPOR DIFFUSION, temperature 293.15K
1	VAPOR DIFFUSION	6.5	293.15	100mM CaCl2, 24-27%(w/v) PEGMME 550, 4%(v/v) isopropanol in 100mM imidazole, pH 6.5, VAPOR DIFFUSION, temperature 293.15K