3M2H

Crystallographic and Single Crystal Spectral Analysis of the Peroxidase Ferryl Intermediate

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6	277.2	10uL (350-400uM protein), 22% MPD, 50mM tris phoshate buffer pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.2K

Crystal Properties
Matthews coefficient	Solvent content
2.67	60.19

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 107.333	α = 90
b = 75.048	β = 90
c = 51.109	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	65	CCD			2009-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2		SSRL	BL9-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.4	50	100	0.072	0.072	14.7	29		82025

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.4	1.42	100		0.388	0.388	12.3	28.3

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	AB INITIO	FREE R	1.4	50	77855	3825	94.9	0.1156	0.1156	0.1553	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
7	2206.99	2964

RMS Deviations
Key	Refinement Restraint Deviation
s_approx_iso_adps	0.107
s_anti_bump_dis_restr	0.1
s_non_zero_chiral_vol	0.082
s_zero_chiral_vol	0.079
s_similar_adp_cmpnt	0.044
s_angle_d	0.03
s_from_restr_planes	0.0286
s_bond_d	0.021
s_rigid_bond_adp_cmpnt	0.005
s_similar_dist

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2356
Nucleic Acid Atoms
Solvent Atoms	630
Heterogen Atoms	48

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SHELX	model building
SHELXL-97	refinement
HKL-2000	data scaling
SHELX	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.