5Z2U

ThDP-Mn2+ complex of R395A variant of EcMenD soaked with 2-ketoglutarate for 5 min

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	90.670, 90.700, 169.070
Unit cell angles	83.26, 75.96, 64.17

Refinement procedure

Resolution	37.280 - 2.350
R-factor	0.165
Rwork	0.164
R-free	0.20200
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]	37.270	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.057	0.085
Rmeas	0.081	0.121
Rpim	0.057	0.085
Total number of observations	346161	17574
Number of reflections	177286	8973
<I/σ(I)>	9.1	6.4
Completeness [%]	90.5	92.4
Redundancy	2	2
CC(1/2)	0.981	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	30% v/v Jeffamine M-600 pH 7.0; 11.2% PEG 3350; 0.16M Mg formate; 0.1M HEPES