6XIG

X-ray crystal structure of MqnE from Pedobacter heparinus

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	72.968, 75.403, 83.921
Unit cell angles	90.00, 107.69, 90.00

Refinement procedure

Resolution	19.920 - 1.590
R-factor	0.1572
Rwork	0.156
R-free	0.18270
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	2.004
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	1.630
High resolution limit [Å]	1.590	4.330	1.600
Rmerge	0.062	0.025	0.614
Rmeas	0.074	0.029	0.729
Rpim	0.040	0.015	0.387
Number of reflections	216048	11290	10990
<I/σ(I)>	8.4
Completeness [%]	95.5	99.8	97.4
Redundancy	3.3	3.8	3.4
CC(1/2)		0.999	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M K-Na-Tartrate, 20% polyethylene glycol 3,350