4JQK

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-(2-aminopyridin-1-ium-1-yl)ethanol

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	283	Apo crystal grown in 500mM MES, pH 6.0. Soaked into 50mM 2-(2-aminopyridin-1-ium-1-yl)ethanol, 25% MPD pH 6.0 (30min-1hr), vapor diffusion, sitting drop, temperature 283K

Crystal Properties
Matthews coefficient	Solvent content
3.11	60.42

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 51.064	α = 90
b = 75.142	β = 90
c = 106.67	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	80	CCD	ADSC QUANTUM 315r		2011-06-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	1.36	61.43					87175

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.36	29.18	87175	4392	97.92	0.1614	0.1605	0.1777	RANDOM	22.3253

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]
-0.1			2.16		-2.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.923
r_dihedral_angle_4_deg	23.983
r_dihedral_angle_3_deg	13.328
r_dihedral_angle_1_deg	6.044
r_scangle_it	3.483
r_scbond_it	2.322
r_angle_refined_deg	1.945
r_mcangle_it	1.638
r_angle_other_deg	1.015
r_mcbond_it	0.983

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.923
r_dihedral_angle_4_deg	23.983
r_dihedral_angle_3_deg	13.328
r_dihedral_angle_1_deg	6.044
r_scangle_it	3.483
r_scbond_it	2.322
r_angle_refined_deg	1.945
r_mcangle_it	1.638
r_angle_other_deg	1.015
r_mcbond_it	0.983
r_mcbond_other	0.303
r_chiral_restr	0.119
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2328
Nucleic Acid Atoms
Solvent Atoms	432
Heterogen Atoms	73

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
DENZO	data reduction
SCALEPACK	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.