3PO8

Structural and functional analysis of phosphothreonine-dependent FHA domain interactions

X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.68

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 56.799	α = 90
b = 68.901	β = 90
c = 48.876	γ = 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	100					M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.2	0.98	SRS	PX14.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.5	15					15858

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	MAD	THROUGHOUT	1.5	14.73	14860	781	99.54	0.19102	0.18845	0.23927	RANDOM	21.027

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]
-0.28			0.93		-0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.978
r_dihedral_angle_3_deg	12.254
r_dihedral_angle_4_deg	8.739
r_dihedral_angle_1_deg	6.501
r_scangle_it	4.207
r_scbond_it	2.59
r_mcangle_it	1.628
r_angle_refined_deg	1.362
r_mcbond_it	0.887
r_angle_other_deg	0.844

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.978
r_dihedral_angle_3_deg	12.254
r_dihedral_angle_4_deg	8.739
r_dihedral_angle_1_deg	6.501
r_scangle_it	4.207
r_scbond_it	2.59
r_mcangle_it	1.628
r_angle_refined_deg	1.362
r_mcbond_it	0.887
r_angle_other_deg	0.844
r_mcbond_other	0.218
r_chiral_restr	0.085
r_bond_refined_d	0.011
r_bond_other_d	0.006
r_gen_planes_refined	0.005
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	758
Nucleic Acid Atoms
Solvent Atoms	258
Heterogen Atoms	5

Software

Software
Software Name	Purpose
REFMAC	refinement

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.