6XVF

Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9801
Spacegroup name	P 65 2 2
Unit cell lengths	209.869, 209.869, 342.418
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	90.880 - 3.500
R-factor	0.2181
Rwork	0.217
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5okd
RMSD bond length	0.008
RMSD bond angle	1.426
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.880	3.560
High resolution limit [Å]	3.450	3.450
Rmerge	0.225	1.111
Rmeas	0.235
Rpim	0.068	0.334
Number of reflections	53526	4659
<I/σ(I)>	8.6	2.4
Completeness [%]	91.4	92.8
Redundancy	11.4	11.6
CC(1/2)	0.999	0.295

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	277	Protein 40mg/mL with 1.6% HECAMEG; Reservoir solution: 50mM KPi pH 6.8, 100mM NaCl, 3mM NaN3, 10-13% PEG4000