3P2Z

Polo-like kinase I Polo-box domain in complex with PLHSpTA phosphopeptide from PBIP1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M K/Na tartrate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.83	32.96

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.412	α = 90
b = 66.863	β = 94.12
c = 43.427	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					2010-04-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9334	ESRF	ID14-1

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	1.79	43.31	99.6				18437		1.9

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	1UMW (chain A)	1.79	43.31	17491	945	99.56	0.20482	0.20252	0.20252	0.24974	RANDOM	19.961

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
r_dihedral_angle_2_deg	26.942
r_dihedral_angle_4_deg	16.528
r_dihedral_angle_3_deg	13.18
r_dihedral_angle_1_deg	5.095
r_scangle_it	1.451
r_angle_refined_deg	0.933
r_scbond_it	0.854
r_mcangle_it	0.646
r_mcbond_it	0.333
r_chiral_restr	0.061

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.942
r_dihedral_angle_4_deg	16.528
r_dihedral_angle_3_deg	13.18
r_dihedral_angle_1_deg	5.095
r_scangle_it	1.451
r_angle_refined_deg	0.933
r_scbond_it	0.854
r_mcangle_it	0.646
r_mcbond_it	0.333
r_chiral_restr	0.061
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1735
Nucleic Acid Atoms
Solvent Atoms	146
Heterogen Atoms	6

Software

Software
Software Name	Purpose
MOLREP	phasing
REFMAC	refinement

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 R01GM133198.