3H1K

Chicken cytochrome BC1 complex with ZN++ and an iodinated derivative of kresoxim-methyl bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01-25
Detector	ADSC QUANTUM 4
Wavelength(s)	1.283
Spacegroup name	P 21 21 21
Unit cell lengths	171.717, 181.297, 241.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.000 - 3.480
R-factor	0.24
Rwork	0.239
R-free	0.28400
Structure solution method	RIGID BODY REFINEMENT
Starting model (for MR)	1BCC after further correction/refinement
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.610	3.550
High resolution limit [Å]	3.480	3.480
Number of reflections	87072
<I/σ(I)>	9.49	1.14
Completeness [%]	89.9	65.2
Redundancy	8.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	277	20MM KMES PH 6.7, 75MM NACL, 10% GLYCEROL, AND 6% PEG4000. The Kresoxim-methyl derivative WAS ADDED to the protein FROM ETHANOLIC SOLUTION. After verifying good diffraction by these crystals, some were transferred to a drop of mother liquor supplemented with glycerol and ~0.2 mM ZnCl2. After 1 week this crystal was flash-cooled for data collection. During analysis of Zn binding presence of the inhibitor was overlooked, and in the primary citation publication the anomalous signal of I in the inhibitor was mistakenly attributed to a second Zn binding site, Zn02. VAPOR DIFFUSION, SITTING DROP, temperature 277K