Experiment: 3CAH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		SAMBUCUS NIGRA AGGLUTININ ii 6 TETRGONAL 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	34.68	98.8	0.044	0.044	32.4	5.7	43501	43501			15.4

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	92.9		0.095	0.095	11.5	3.2	5890

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 6 TETRGONAL CRYSTAL FORM	1.55	20	41276	41276	2186	98.76	0.12485	0.12485	0.12265	0.16707	RANDOM	12.673

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]
-0.13			-0.13		0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.971
r_dihedral_angle_4_deg	19.88
r_dihedral_angle_3_deg	11.935
r_sphericity_free	11.584
r_dihedral_angle_1_deg	7.2
r_scangle_it	5.782
r_sphericity_bonded	4.584
r_scbond_it	4.286
r_mcangle_it	2.776
r_mcbond_it	2.261

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.971
r_dihedral_angle_4_deg	19.88
r_dihedral_angle_3_deg	11.935
r_sphericity_free	11.584
r_dihedral_angle_1_deg	7.2
r_scangle_it	5.782
r_sphericity_bonded	4.584
r_scbond_it	4.286
r_mcangle_it	2.776
r_mcbond_it	2.261
r_rigid_bond_restr	2.124
r_angle_refined_deg	2.026
r_angle_other_deg	1.072
r_mcbond_other	0.845
r_symmetry_vdw_other	0.342
r_symmetry_vdw_refined	0.28
r_symmetry_hbond_refined	0.267
r_nbd_refined	0.233
r_xyhbond_nbd_refined	0.225
r_nbd_other	0.213
r_nbtor_refined	0.17
r_chiral_restr	0.16
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