3R9E

Crystal structure of Microcin C7 self immunity acetyltransferase MccE in complex with coenzyme A and aspartyl sulfamoyl adenosine (DSA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Spacegroup name	P 21 21 2
Unit cell lengths	78.986, 94.763, 53.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.250
R-factor	0.1831
Rwork	0.182
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.432
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0056)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.063	0.046	0.427
Number of reflections	110989
<I/σ(I)>	11.8
Completeness [%]	99.5	99.1	96.6
Redundancy	9.1	9.8	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7	282	PEG550MME, MgCl2, pH 7.0, hanging drop, temperature 282K