3DHH

Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed with Effector Protein

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	291	AMMONIUM ACETATE, PEG 3350, BIS-TRIS, pH 6.5, vapor diffusion, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.27

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 100.418	�� = 90
b = 115.613	�� = 90
c = 182.403	�� = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	91	CCD	MARMOSAIC 300 mm CCD		2008-02-06		molecular replacement

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.9793	APS	23-ID-D

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	1.94	100	99.6	0.054		7.3		77912

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	1.94	2.01	100		0.203		6.6	7754

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	1.94	91.29	77871	3889	99.44	0.159	0.157	0.202	RANDOM	25.49

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]
-0.14			-0.73		0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.354
r_dihedral_angle_4_deg	20.415
r_dihedral_angle_3_deg	14.407
r_dihedral_angle_1_deg	5.717
r_scangle_it	3.566
r_scbond_it	2.34
r_mcangle_it	1.455
r_angle_refined_deg	1.392
r_mcbond_it	0.925
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.354
r_dihedral_angle_4_deg	20.415
r_dihedral_angle_3_deg	14.407
r_dihedral_angle_1_deg	5.717
r_scangle_it	3.566
r_scbond_it	2.34
r_mcangle_it	1.455
r_angle_refined_deg	1.392
r_mcbond_it	0.925
r_nbtor_refined	0.306
r_symmetry_vdw_refined	0.243
r_symmetry_hbond_refined	0.22
r_nbd_refined	0.207
r_xyhbond_nbd_refined	0.133
r_chiral_restr	0.104
r_metal_ion_refined	0.045
r_bond_refined_d	0.015
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8035
Nucleic Acid Atoms
Solvent Atoms	766
Heterogen Atoms	65

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.