6XI9

X-ray crystal structure of MqnE from Pedobacter heparinus in complex with aminofutalosine and methionine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98393
Spacegroup name	P 1 21 1
Unit cell lengths	72.512, 75.079, 83.269
Unit cell angles	90.00, 107.13, 90.00

Refinement procedure

Resolution	19.960 - 2.140
R-factor	0.1531
Rwork	0.151
R-free	0.19800
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.558
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	HKL2Map
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.180
High resolution limit [Å]	2.140	5.760	2.140
Rmerge	0.115	0.038	0.609
Rmeas	0.126	0.041	0.670
Rpim	0.050	0.016	0.272
Total number of observations	280095
Number of reflections	46050	2403	2316
<I/σ(I)>	4.6
Completeness [%]	97.1	98.1	98.7
Redundancy	6.1	6.8	5.9
CC(1/2)		0.999	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M K-Na-Tartrate, 20% polyethylene glycol 3,350