3CA3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Sambucus nigra agglutinin II, tetragonal crystal form

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	PROTEIN 16 MG/ML, AMMONIUM SULFATE 2.0 M, SODIUM ACETATE 100 mM, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.87

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2003-09-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9795	ESRF	BM30A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.55	34.74	96.6	0.052	0.052	21.5	4.4	42644	42644			14.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.64	78		0.135	0.135	7.1	2.7	4945

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	Sambucus nigra agglutinin II, tetragonal crystal form	1.55	20	40982	40982	2179	97.71	0.12451	0.12451	0.12197	0.1731	RANDOM	14.324

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.622
r_dihedral_angle_4_deg	22.391
r_dihedral_angle_3_deg	11.69
r_sphericity_free	10.733
r_scangle_it	7.689
r_dihedral_angle_1_deg	7.236
r_scbond_it	5.87
r_sphericity_bonded	5.037
r_mcangle_it	4.587
r_mcbond_it	4.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.622
r_dihedral_angle_4_deg	22.391
r_dihedral_angle_3_deg	11.69
r_sphericity_free	10.733
r_scangle_it	7.689
r_dihedral_angle_1_deg	7.236
r_scbond_it	5.87
r_sphericity_bonded	5.037
r_mcangle_it	4.587
r_mcbond_it	4.005
r_rigid_bond_restr	2.962
r_mcbond_other	2.672
r_angle_refined_deg	1.857
r_angle_other_deg	1.059
r_symmetry_vdw_other	0.295
r_nbd_refined	0.227
r_nbd_other	0.221
r_symmetry_vdw_refined	0.215
r_symmetry_hbond_refined	0.192
r_nbtor_refined	0.171
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.127
r_nbtor_other	0.11
r_bond_refined_d	0.021
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other