3MF2

Crystal structure of class II aaRS homologue (Bll0957) complexed with AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.28200
Spacegroup name	P 21 21 2
Unit cell lengths	127.670, 100.240, 50.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.780 - 2.150
R-factor	0.178
Rwork	0.176
R-free	0.20800
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHARP
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	2.280
High resolution limit [Å]	2.150	2.150
Rmerge	0.055	0.407
Number of reflections	35847	10638
<I/σ(I)>	16.23	3.4
Completeness [%]	99.4	96.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	4.6	291	PEG 4000, gycerol, pH 4.6, hanging drop, temperature 291K