4H2X

Crystal structure of engineered Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with carrier protein from Agrobacterium tumefaciens and an analogue of glycyl adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-11-25
Detector	PSI PILATUS 6M
Wavelength(s)	1.282150
Spacegroup name	P 21 21 21
Unit cell lengths	99.575, 101.433, 103.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.940 - 2.150
R-factor	0.1681
Rwork	0.167
R-free	0.19760
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.062
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]	45.940	45.940	2.280
High resolution limit [Å]	2.150	6.380	2.150
Rmerge	0.056	0.024	0.436
Number of reflections	57632	2376	9086
<I/σ(I)>	31.29	88.7	5.1
Completeness [%]	99.7	99.7	98.5
Redundancy	12.8

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