3PR7

Multi-functional and mechanosensitive receptor binding activity of the Moraxella catarrhalis adhesin UspA1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1 M MES, 0.2 M sodium dihydrogen phosphate, 0.2 M potassium dihydrogen phosphate, 1 M sodium chloride, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.81	67.73

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 118.219	α = 90
b = 118.219	β = 90
c = 176.57	γ = 120

Symmetry
Space Group	P 63

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 315r		2010-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.93	102.38	99.9	0.116	16.3	12.3	29914	29914

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	MOLECULAR REPLACEMENT	THROUGHOUT	2.94	29.6	2	29914	29696	1503	99.85	0.2033	0.2026	0.2162	RANDOM	63.741

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]
5.38	2.69		5.38		-8.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.734
r_dihedral_angle_4_deg	17.732
r_dihedral_angle_3_deg	14.978
r_dihedral_angle_1_deg	5.604
r_scangle_it	3.796
r_scbond_it	1.95
r_mcangle_it	1.07
r_angle_refined_deg	1.04
r_mcbond_it	0.501
r_chiral_restr	0.072

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.734
r_dihedral_angle_4_deg	17.732
r_dihedral_angle_3_deg	14.978
r_dihedral_angle_1_deg	5.604
r_scangle_it	3.796
r_scbond_it	1.95
r_mcangle_it	1.07
r_angle_refined_deg	1.04
r_mcbond_it	0.501
r_chiral_restr	0.072
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6117
Nucleic Acid Atoms
Solvent Atoms	45
Heterogen Atoms

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.