4H2U

Crystal structure of Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with cognate carrier protein 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	2011-02-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953720
Spacegroup name	P 21 21 21
Unit cell lengths	90.709, 100.904, 104.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.320 - 2.100
R-factor	0.1771
Rwork	0.175
R-free	0.20940
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.105
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]	46.320	46.320	2.220
High resolution limit [Å]	2.100	6.240	2.100
Rmerge	0.063	0.024	0.495
Number of reflections	56605	2335	8924
<I/σ(I)>	22.41	57.83	4.43
Completeness [%]	99.7	99.5	98.4
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	25.5% PEG 8000, 0.17M ammonium sulfate, 0.085 M sodium cacodylate pH 6.5, 15% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 291K