6E97

Crystal structure of the aryl acid adenylating enzyme FscC from Fuscachelin NRPS in complex with DHB-adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	206.127, 51.327, 111.363
Unit cell angles	90.00, 119.88, 90.00

Refinement procedure

Resolution	41.670 - 1.800
R-factor	0.1942
Rwork	0.184
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mdb
RMSD bond length	0.005
RMSD bond angle	0.731
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.103	0.051	0.562
Total number of observations	674977
Number of reflections	93921	4896	4661
<I/σ(I)>	8.5
Completeness [%]	99.9	99.8	99.2
Redundancy	7.2	7.1	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291.15	PEG10000, lithium sulfate, Tris-HCl