3HXY

Crystal Structure of catalytic fragment of E. coli AlaRS in complex with AMPPCP, Ala-AMP and PCP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-24
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	44.355, 108.745, 118.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.560 - 2.270
R-factor	0.1833
Rwork	0.181
R-free	0.22737
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.002
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	2.350
High resolution limit [Å]	2.270	4.890	2.270
Rmerge	0.037	0.021	0.085
Number of reflections	27449
<I/σ(I)>	65.368
Completeness [%]	100.0	99.8	99.9
Redundancy	10.1	9.5	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	20% PEG 3350, 0.1 M Tris-HCl, 0.2 M Potassium Nitrate, pH 8.5, vapor diffusion, sitting drop, temperature 277K