3PZC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-28
Detector	OXFORD RUBY CCD
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	128.194, 101.791, 50.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.860 - 2.200
R-factor	0.1698
Rwork	0.167
R-free	0.22280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.041
Data reduction software	CrysalisPro
Data scaling software	SCALA (CCP4_3.3.9)
Phasing software	REFMAC (5.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.860	20.860	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.075	0.020	0.440
Total number of observations		7576	15675
Number of reflections	32404
<I/σ(I)>	15.6755
Completeness [%]	99.8	96	99.89
Redundancy	4.95	6.44	3.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.17M ammonium acetate, 0.085M sodium acetate trihydrate, 25.5% PEG 4000, 15% glycerol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K