1YPT

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				THE CATALYTIC DOMAIN (RESIDUES 163 - 468) OF YOP51 WAS CRYSTALLIZED AT 22 DEGREES CELSIUS, IN A SOLUTION OF 10 - 16% POLYETHYLENE GLYCOL, 5% 2-METHYL-2,4-PENTANEDIOL, 0.1% B-MERCAPTOETHANOL, AND 1MM IMIDAZOLE, PH 7.2. SOURCE ONLY THE CATALYTIC DOMAIN (RESIDUES 163 - 468) WAS EXPRESSED FOR THIS PARTICULAR EXPERIMENT. THE 235 CYS TO ARG MUTATION WAS UNINTENTIONAL AND MOST LIKELY THE RESULT OF USING PCR TO CONSTRUCT THE PLASMID (SEE REFERENCE REMARK 1).

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.19

Symmetry
Space Group	P 32

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	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.5	7	2	17095		84	0.168	0.168	0.222

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_dihedral_angle_d	24.81
x_angle_deg	2.93
x_improper_angle_d	1.25
x_bond_d	0.013
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.81
x_angle_deg	2.93
x_improper_angle_d	1.25
x_bond_d	0.013
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_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it