6DS8

Crystal structure of MhuD R26S mutant with two Manganese protoporphyrin IX bound per active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	39.020, 68.701, 74.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.502 - 2.400
R-factor	0.1866
Rwork	0.181
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx9
Data reduction software	MOSFLM
Data scaling software	pointless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.502	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.017	0.083
Rmeas	0.025	0.117
Rpim	0.017	0.083
Number of reflections	7868	760
<I/σ(I)>	26.25	7.58
Completeness [%]	95.1	93.6
Redundancy	2
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, 25% (w/v) Polyethylene glycol 3350