2B12

Crystal structure of the protein-protein complex between F82Y cytochrome c and cytochrome c peroxidase

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG 3350, NaCl, BOG, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.789	α = 90
b = 51.832	β = 90
c = 183.645	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	CCD	ADSC QUANTUM 210		2004-06-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F2	1.0	CHESS	F2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	3	30	95.5	0.147		4.3		8319

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.11		91	0.377		3.9

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	3.02	20	8258	449	100	0.277	0.277	0.277	0.268	RANDOM	5.498

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]
1.52			-1.16		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.049
r_dihedral_angle_4_deg	25.386
r_dihedral_angle_3_deg	25.192
r_scangle_it	6.027
r_scbond_it	4.033
r_angle_refined_deg	2.571
r_mcangle_it	2.325
r_dihedral_angle_1_deg	1.705
r_mcbond_it	1.331
r_symmetry_hbond_refined	0.603

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.049
r_dihedral_angle_4_deg	25.386
r_dihedral_angle_3_deg	25.192
r_scangle_it	6.027
r_scbond_it	4.033
r_angle_refined_deg	2.571
r_mcangle_it	2.325
r_dihedral_angle_1_deg	1.705
r_mcbond_it	1.331
r_symmetry_hbond_refined	0.603
r_symmetry_vdw_refined	0.271
r_xyhbond_nbd_refined	0.217
r_nbd_refined	0.202
r_chiral_restr	0.189
r_bond_refined_d	0.026
r_gen_planes_refined	0.023

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3218
Nucleic Acid Atoms
Solvent Atoms	24
Heterogen Atoms	86

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
AMoRE	phasing

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.