3RG2

Structure of a two-domain NRPS fusion protein containing the EntE adenylation domain and EntB aryl-carrier protein from enterobactin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	113
Detector technology	CCD
Collection date	2007-12-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	160.575, 101.771, 240.678
Unit cell angles	90.00, 107.06, 90.00

Refinement procedure

Resolution	39.269 - 3.100
R-factor	0.2203
Rwork	0.218
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Mutated DhbE (pdb code 1MD9) with C-terminal domain rotated and pdb entry code 2FQ1
RMSD bond length	0.010
RMSD bond angle	1.356
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_637))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	3.200
High resolution limit [Å]	3.100	3.100
Rmerge	0.068	0.474
Number of reflections	134330
<I/σ(I)>	13	1.8
Completeness [%]	99.4	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	6	293	1:1 mixture of protein and 20-30% PEG 3350, 100 mM NH4I, 50 mM MES , pH 6.0, microbatch under oil, temperature 293K