2QA1

Crystal structure of PgaE, an aromatic hydroxylase involved in angucycline biosynthesis

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M MES, 1.8M ammonium sulphate, 2% dioxane, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.81	56.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.229	α = 90
b = 171.535	β = 90
c = 212.186	γ = 90

Symmetry
Space Group	F 2 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4	Diamond (111), Ge(220)	2005-09-03	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.931	ESRF	ID14-2

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	1.8	40	99.4	0.053	0.053	16.6	4	55610	55610			28.2

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	1.8	1.9	97.1		0.325	0.325	3.2	3.1	7813

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	MAD	THROUGHOUT	1.8	36.96	52789	52789	2801	99.28	0.19645	0.19645	0.19507	0.22384	RANDOM	44.127

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]
-0.43			-1.31		1.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.211
r_dihedral_angle_4_deg	17.105
r_dihedral_angle_3_deg	14.547
r_dihedral_angle_1_deg	5.982
r_scangle_it	2.095
r_scbond_it	1.329
r_mcangle_it	1.285
r_angle_refined_deg	1.273
r_mcbond_it	0.872
r_symmetry_vdw_refined	0.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.211
r_dihedral_angle_4_deg	17.105
r_dihedral_angle_3_deg	14.547
r_dihedral_angle_1_deg	5.982
r_scangle_it	2.095
r_scbond_it	1.329
r_mcangle_it	1.285
r_angle_refined_deg	1.273
r_mcbond_it	0.872
r_symmetry_vdw_refined	0.316
r_nbtor_refined	0.299
r_symmetry_hbond_refined	0.207
r_nbd_refined	0.197
r_xyhbond_nbd_refined	0.136
r_symmetry_metal_ion_refined	0.123
r_chiral_restr	0.081
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3653
Nucleic Acid Atoms
Solvent Atoms	358
Heterogen Atoms	90

Software

Software
Software Name	Purpose
DNA	data collection
SOLVE	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	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.