4G39

Mutational analysis of sulfite reductase hemoprotein reveals the mechanism for coordinated electron and proton transfer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.598, 77.045, 86.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.1782
Rwork	0.173
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.316
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.590
High resolution limit [Å]	2.400	5.350	2.500
Rmerge	0.085	0.039	0.352
Number of reflections	23255
<I/σ(I)>	11.6
Completeness [%]	85.9	95.9	41.3
Redundancy	3.3	3.7	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	65 mM KPi/22% PEG8000, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K