5UCU

STRUCTURAL AND MECHANISTIC INSIGHTS INTO HEMOGLOBIN-CATALYZED HYDROGEN SULFIDE OXIDATION AND THE FATE OF POLYSULFIDE PRODUCTS

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2015-08-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.1272
Spacegroup name	P 41 21 2
Unit cell lengths	53.766, 53.766, 193.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.303 - 1.797
R-factor	0.1883
Rwork	0.186
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d7o
RMSD bond length	0.004
RMSD bond angle	0.688
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.797	1.797
Rmerge	0.071	1.463
Rmeas	0.025	0.654
Number of reflections	27405
<I/σ(I)>	28.97	2.8
Completeness [%]	99.9
Redundancy	11.9	12.3
CC(1/2)	0.998	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293.15	10% Toluene, 2.3 M K2HPO4/NH2PO4 pH, 7.2.