1NTZ

Crystal Structure of Mitochondrial Cytochrome bc1 Complex Bound with Ubiquinone

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	277	PEG 4000, ammonium acetate, potassium chloride, glycerol, DMG/SPC, MOPS, pH 7.2, VAPOR DIFFUSION, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.69	66.64

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 153.828	α = 90
b = 153.828	β = 90
c = 596.671	γ = 90

Symmetry
Space Group	I 41 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4	Si(111)		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X9B	1.0	NSLS	X9B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.6	40	95.2			109744	104476		-1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.602	2.669	96.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	2.6	28.99	104476	102423	2075	100	0.2473	0.2473	0.24655	0.28316	RANDOM	39.826

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.11			1.11		-2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.589
r_scangle_it	8.435
r_scbond_it	6.249
r_dihedral_angle_1_deg	3.066
r_mcangle_it	2.868
r_angle_refined_deg	1.859
r_mcbond_it	0.667
r_chiral_restr	0.321
r_symmetry_hbond_refined	0.246
r_nbd_refined	0.212

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.589
r_scangle_it	8.435
r_scbond_it	6.249
r_dihedral_angle_1_deg	3.066
r_mcangle_it	2.868
r_angle_refined_deg	1.859
r_mcbond_it	0.667
r_chiral_restr	0.321
r_symmetry_hbond_refined	0.246
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.189
r_symmetry_vdw_refined	0.18
r_bond_refined_d	0.021
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	16510
Nucleic Acid Atoms
Solvent Atoms	207
Heterogen Atoms	179

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.