1CUB | pdb_00001cub

CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				CRYSTAL FORMS OF THIS MUTANT. THE THREE FORMS ARE REFERRED TO AS N172K,R196E_I, N172K,R196E_II, N172K,R196E_III BY THE AUTHORS. FORM I CRYSTALLIZES IN THE SAME SPACE GROUP OF THE NATIVE ENZYME.

Crystal Properties
Matthews coefficient	Solvent content
1.96	37

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 35.12	α = 90
b = 67.36	β = 93.9
c = 37.05	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	MAR scanner 180 mm plate	COLLIMATOR		M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Data Collection

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Free (Depositor)	Mean Isotropic B
X-RAY DIFFRACTION		1.75	6	1	15472			0.147	0.147		37.5

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_angle_deg	1.58
x_bond_d	0.012
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1774
Nucleic Acid Atoms
Solvent Atoms	603
Heterogen Atoms

Software

Software
Software Name	Purpose
MAR	data collection
X-PLOR	model building
X-PLOR	refinement
MARXDS	data reduction
X-PLOR	phasing

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.