4H2Y

Crystal structure of engineered Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with carrier protein from Agrobacterium tumefaciens and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953720
Spacegroup name	P 21 21 21
Unit cell lengths	99.863, 101.587, 103.424
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.080 - 2.100
R-factor	0.1779
Rwork	0.176
R-free	0.21040
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.068
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1116)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.080	46.080	2.230
High resolution limit [Å]	2.100	6.250	2.100
Rmerge	0.072	0.021	0.633
Number of reflections	62048	2535	9881
<I/σ(I)>	18.4	56.01	3.07
Completeness [%]	99.8	99.3	99.5
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	10% PEG 4000, 10% PEG 8000, 0.17M ammonium acetate, 0.085M trisodium citrate dyhydrate pH 5.6, 15% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 291K