1DW1

STRUCTURE OF THE CYANIDE COMPLEX OF SHP, AN OXYGEN BINDING CYTOCHROME C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1998-05-01
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	83.345, 103.498, 113.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
Rwork	0.171
R-free	0.19800
RMSD bond length	0.025 *
RMSD bond angle	3.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.061 *	0.280
Total number of observations	273164 *
Number of reflections	40215 *
<I/σ(I)>	22.52
Completeness [%]	99.6 *	97.2
Redundancy	4.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7	298	ammonium sulfate, potassium cyanide, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	3.1 (M)
2	1	reservoir	HEPES	100 (mM)