4H2S

Crystal structure of Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with cognate carrier protein 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	2011-02-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0051
Spacegroup name	P 21 21 21
Unit cell lengths	92.046, 101.677, 103.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 2.150
R-factor	0.1723
Rwork	0.171
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mf2
RMSD bond length	0.008
RMSD bond angle	1.047
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]	46.290	46.290	2.280
High resolution limit [Å]	2.150	6.390	2.150
Rmerge	0.075	0.019	0.528
Number of reflections	53843	2217	8563
<I/σ(I)>	22.91	71.74	4.2
Completeness [%]	99.9	99.7	99.7
Redundancy	7.4

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