4GEP

SULFITE REDUCTASE HEMOPROTEIN CYANIDE COMPLEX REDUCED WITH CRII EDTA

Experimental procedure

Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1996-01-17
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	69.800, 77.400, 87.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.188
Rwork	0.188
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aop
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.066 *	0.278 *
Number of reflections	32136
<I/σ(I)>	14	3.5
Completeness [%]	97.5	96.8
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.7		pH 7.7 OXIDIZED CRYSTALS WERE REDUCED WITH CRII EDTA. SIROHEME HAS FEII AND [4FE-4S] CLUSTER IS +1. CYANIDE IS BOUND TO THE SIROHEME IRON THROUGH CARBON. THIS IS NAMED HP-CN IN THE PRIMARY REFERENCE.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	reservoir	potassium phosphate	65 (mM)
3	1	reservoir	EDTA	0.1 (M)
4	1	reservoir	PEGMW8000	15 (%)