3MF1

Crystal structure of class II aaRS homologue (Bll0957) complexed with an analogue of glycyl adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-21
Detector	OXFORD RUBY CCD
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	128.092, 101.304, 50.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.410 - 2.200
R-factor	0.19
Rwork	0.188
R-free	0.22800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	CrysalisPro (Pro)
Data scaling software	SCALA (CCP4_3.3.9)
Phasing software	REFMAC (5.2)
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.820	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.120	0.550
Total number of observations		48773
Number of reflections	33974
<I/σ(I)>	17.7372
Completeness [%]	99.6	99.39
Redundancy	10.04	10.08

Crystallization Conditions

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