4OXI

Crystal structure of Vibrio cholerae adenylation domain AlmE in complex with glycyl-adenosine-5'-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	116.039, 116.039, 99.584
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.785 - 2.261
R-factor	0.1676
Rwork	0.166
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PheA (PDB 1AMU residues 17-428)
RMSD bond length	0.008
RMSD bond angle	1.085
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.260	6.130	2.260
Rmerge	0.107	0.044	0.916
Number of reflections	36632
<I/σ(I)>	16.6		3.6
Completeness [%]	99.9	99.7	100
Redundancy	10.7	10.6	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	50 mM magnesium chloride, 100 mM HEPES pH 7.0