4D6U

Cytochrome bc1 bound to the 4(1H)-pyridone GSK932121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-21
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 65
Unit cell lengths	129.490, 129.490, 719.936
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 4.090
R-factor	0.22573
Rwork	0.223
R-free	0.27106
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppj
RMSD bond length	0.013
RMSD bond angle	1.454
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.100	4.250
High resolution limit [Å]	4.090	4.090
Rmerge	0.150	0.510
Number of reflections	42955
<I/σ(I)>	6	1.55
Completeness [%]	80.7	51.5
Redundancy	3.2	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8		SITTING DROP VAPOUR DIFFUSION 50 MM KPI, PH 6.8, 100 MM NACL, 3 MM NAN3, 10 - 13 % PEG4000,1.4% HECAMEG