3HXU

Crystal Structure of catalytic fragment of E. coli AlaRS in complex with AlaSA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 41 21 2
Unit cell lengths	114.754, 114.754, 125.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.155
Rwork	0.154
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.975
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.074	0.044	0.215
Number of reflections	49672
<I/σ(I)>	41.456
Completeness [%]	100.0	100	100
Redundancy	14	13.2	14.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	277	30% PEG 400, 0.1 M HEPES, pH 7.8, vapor diffusion, sitting drop, temperature 277K