7CY9

Crystal structure of a biodegradable plastic-degrading cutinase from Paraphoma sp. B47-9 solved by getting the phase from anomalous scattering of uncovalently coordinated arsenic (cacodylate).

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M Sodium acetate, 0.1M Sodium cacodylate, 1mM Calcium chloride, 30% w/v Polyethylene glycol 8000

Crystal Properties
Matthews coefficient	Solvent content
1.865	34.07

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 34.886	�� = 103.78
b = 43.517	�� = 92.42
c = 51.724	�� = 101.49

Symmetry
Space Group	P 1

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 315		2010-11-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL38B1	1.0	SPring-8	BL38B1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	36.69	89.9	0.064	0.074	0.037	0.998	16.2	3.9		55832

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.36	1.38	86.7		0.334	0.389	0.198	0.893		3.8

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	SAD	THROUGHOUT	1.36	36.69	52937	2857	89.98	0.1242	0.122	0.1659	RANDOM	9.15

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]
-0.23	0.6	1	0.1	0.38	-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	14.063
r_dihedral_angle_3_deg	11.498
r_rigid_bond_restr	7.271
r_dihedral_angle_1_deg	6.365
r_angle_refined_deg	2.059
r_angle_other_deg	1.673
r_chiral_restr	0.114
r_bond_refined_d	0.016
r_gen_planes_refined	0.011

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	14.063
r_dihedral_angle_3_deg	11.498
r_rigid_bond_restr	7.271
r_dihedral_angle_1_deg	6.365
r_angle_refined_deg	2.059
r_angle_other_deg	1.673
r_chiral_restr	0.114
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_bond_other_d	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2779
Nucleic Acid Atoms
Solvent Atoms	360
Heterogen Atoms	19

Software

Software
Software Name	Purpose
REFMAC	refinement
Aimless	data scaling
SHELX	phasing
PDB_EXTRACT	data extraction
xia2	data reduction

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.