4JMA

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol

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 3-Fluorocatechol, 25% MPD (30min-1h), vapor diffusion, sitting drop, temperature 283K, VAPOR DIFFUSION, SITTING DROP

Crystal Properties
Matthews coefficient	Solvent content
3.08	60.07

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 51.073	α = 90
b = 74.649	β = 90
c = 106.424	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		2009-05-18	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	1.6	61.08					53152

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	1.6	32.04	53152	5354	97.39	0.1429	0.1408	0.1618	RANDOM	17.7664

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]
0.11			0.91		-1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.33
r_dihedral_angle_4_deg	24.524
r_dihedral_angle_3_deg	12.882
r_dihedral_angle_1_deg	5.653
r_scangle_it	3.805
r_scbond_it	2.43
r_mcangle_it	1.63
r_angle_refined_deg	1.629
r_angle_other_deg	0.977
r_mcbond_it	0.956

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.33
r_dihedral_angle_4_deg	24.524
r_dihedral_angle_3_deg	12.882
r_dihedral_angle_1_deg	5.653
r_scangle_it	3.805
r_scbond_it	2.43
r_mcangle_it	1.63
r_angle_refined_deg	1.629
r_angle_other_deg	0.977
r_mcbond_it	0.956
r_mcbond_other	0.31
r_chiral_restr	0.113
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2328
Nucleic Acid Atoms
Solvent Atoms	407
Heterogen Atoms	61

Software

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