5OHF

Globin sensor domain of AfGcHK (FeIII form) in complex with cyanide, partially reduced

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	77.685, 77.685, 441.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 1.800
R-factor	0.19172
Rwork	0.190
R-free	0.23867
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ohe
RMSD bond length	0.009
RMSD bond angle	1.267
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.170	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	0.761
Rpim	0.034	0.442
Number of reflections	127077	6192
<I/σ(I)>	16.7	2.7
Completeness [%]	100.0	100
Redundancy	7.3	7.6
CC(1/2)	0.993	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	20.7% (w/v) PEG3350, 200 mM MgCl2, 0.01 M KCN, 7.5% (v/v) glycerol, 0.1 M MMT buffer system (DL-Malic acid, MES monohydrate, Tris, NaOH, HCl), pH 6.7