6NJ0

Wild-type E. coli MenE with bound m phenylether-linked analogue of OSB-AMS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.918061
Spacegroup name	P 21 21 21
Unit cell lengths	71.146, 74.424, 79.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.180 - 1.830
R-factor	0.19854
Rwork	0.196
R-free	0.24434
RMSD bond length	0.019
RMSD bond angle	1.917
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.180	1.880
High resolution limit [Å]	1.830	1.830
Rmerge	0.142	0.631
Rmeas	0.158	0.703
Rpim	0.068	0.304
Number of reflections	37301	2473
<I/σ(I)>	10.3
Completeness [%]	99.3	90.9
Redundancy	10	9.7
CC(1/2)	0.994	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	PEG 4000, magnesium chloride, tris hydrochloride