5Z2P

ThDP-Mn2+ complex of R413K variant of EcMenD soaked with 2-ketoglutarate for 5 min

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	90.260, 90.270, 167.070
Unit cell angles	83.43, 76.14, 63.49

Refinement procedure

Resolution	20.640 - 2.300
R-factor	0.166
Rwork	0.165
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ej8
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.640	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.081	0.127
Number of reflections	159070
<I/σ(I)>	7
Completeness [%]	78.1	77.2
Redundancy	2.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.14M Magnesium formate, 12% PEG 3350, 0.1M HEPES PH 7.5