4H2W

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

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	2011-11-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953720
Spacegroup name	P 21 21 21
Unit cell lengths	99.695, 101.248, 102.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.755 - 1.950
R-factor	0.1727
Rwork	0.172
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.074
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	EPMR
Refinement software	PHENIX (dev_1116)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.755	45.755	2.060
High resolution limit [Å]	1.940	5.790	1.940
Rmerge	0.068	0.027	0.489
Number of reflections	76787	3116	11860
<I/σ(I)>	24.32	56.2	5.63
Completeness [%]	99.3	98.8	96.2
Redundancy	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