6HAW

Crystal structure of bovine cytochrome bc1 in complex with 2-pyrazolyl quinolone inhibitor WDH2G7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 65 2 2
Unit cell lengths	212.690, 212.690, 347.066
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	92.100 - 3.450
R-factor	0.2117
Rwork	0.210
R-free	0.24220
Starting model (for MR)	5okd
RMSD bond length	0.008
RMSD bond angle	1.403
Data reduction software	MOSFLM (7.2.2)
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.100	3.550
High resolution limit [Å]	3.450	3.450
Rmerge	0.161	1.125
Rmeas	0.179	1.253
Rpim	0.074	0.534
Number of reflections	54895	557989
<I/σ(I)>	10.1	2.1
Completeness [%]	90.2	91.4
Redundancy	10.2	10.1
CC(1/2)	0.998	0.315

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, 10-12% PEG4000.