6DS7

Crystal structure of MhuD R26S mutant with two hemes bound per active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	38.210, 68.571, 74.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.325 - 1.900
R-factor	0.1783
Rwork	0.173
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx9
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.325	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.029	0.211
Rmeas	0.042	0.298
Rpim	0.029	0.211
Number of reflections	29276	1514
<I/σ(I)>	12.23	2.67
Completeness [%]	99.0	96.54
Redundancy	2	2
CC(1/2)	0.994	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	1.6 M ammonium sulfate, 0.1 M sodium acetate, pH 5.5, 0.2 M NaCl