2RFT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Unliganded influenza B virus hemagglutinin

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100 mM Pipes, 2.5 M ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.38	63.63

Symmetry
Space Group	P 3 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2005-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	0.9	APS	14-BM-C

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	2.7	13	89.9	0.047	16.6		21280	19145	3	3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.8	87.6		0.291	2.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	Unliganded influenza B virus hemagglutinin	2.8	10	16905	15373	1716	90.94	0.28175	0.27984	0.2987	RANDOM	47.336

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]
4.19	2.09		4.19		-6.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.959
r_dihedral_angle_3_deg	19.6
r_dihedral_angle_4_deg	17.823
r_dihedral_angle_1_deg	7.447
r_scangle_it	3.191
r_scbond_it	1.956
r_mcangle_it	1.66
r_angle_refined_deg	1.458
r_mcbond_it	1.345
r_angle_other_deg	0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.959
r_dihedral_angle_3_deg	19.6
r_dihedral_angle_4_deg	17.823
r_dihedral_angle_1_deg	7.447
r_scangle_it	3.191
r_scbond_it	1.956
r_mcangle_it	1.66
r_angle_refined_deg	1.458
r_mcbond_it	1.345
r_angle_other_deg	0.96
r_symmetry_vdw_refined	0.283
r_symmetry_hbond_refined	0.272
r_nbd_refined	0.24
r_xyhbond_nbd_refined	0.221
r_nbd_other	0.216
r_symmetry_vdw_other	0.213
r_nbtor_refined	0.183
r_mcbond_other	0.133
r_nbtor_other	0.096
r_chiral_restr	0.074
r_xyhbond_nbd_other	0.054
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded