7TAY

Bos Taurus Mitochondrial BC1 in complex with Pyramoxadone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00116
Spacegroup name	I 41 2 2
Unit cell lengths	153.392, 153.392, 590.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.580 - 2.950
R-factor	0.228
Rwork	0.227
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sqx
RMSD bond length	0.006
RMSD bond angle	0.859
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4444)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.020
High resolution limit [Å]	2.950	7.270	2.950
Rmerge	0.199	0.050	1.573
Rmeas	0.207	0.052	1.639
Rpim	0.055	0.013	0.455
Total number of observations	1030646
Number of reflections	75442	5330	4961
<I/σ(I)>	7.8
Completeness [%]	99.8	98.5	100
Redundancy	13.7	14.4	12.3
CC(1/2)		0.998	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	50 mM MOPS 7.2 pH, 20 mM Ammonium acetate, 20% glycerol. Incubation with 5 molar excess of pyramoxadone. Precipitant 12% PEG4000, 0.5 M KCL, 0.1% DHPC.