Experiment: 7MGC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5CNA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Sitting drop comprising 1 uL of Concanavalin A (40 uM) and G(Man-T)AC (160 uM) + 1 uL crystallization condition (Helix screen, condition H6: 0.1 M potassium chloride, 0.002 M spermine tetrahydrochloride, 0.05 M bis-Tris (pH 7), 15% w/v PEG 2000 MME). Reservoir contained 70 uL of crystallization condition

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.36

Symmetry
Space Group	P 2 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS EIGER X 9M		2020-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.0782	APS	21-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.92	84.7	94.25	0.148	0.16	4.1051	7.39		19900

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.92	3.08	99.75		0.56	0.599		7.95

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5CNA	2.92	84.7	19900	1072	94.25	0.23168	0.22927	0.27679	RANDOM	47.932

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]
6.25			-7.81		1.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.415
r_dihedral_angle_4_deg	18.216
r_dihedral_angle_3_deg	15.689
r_dihedral_angle_1_deg	8.596
r_mcangle_it	6.543
r_mcangle_other	6.543
r_scangle_other	6.121
r_mcbond_it	4.103
r_mcbond_other	4.102
r_scbond_it	3.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.415
r_dihedral_angle_4_deg	18.216
r_dihedral_angle_3_deg	15.689
r_dihedral_angle_1_deg	8.596
r_mcangle_it	6.543
r_mcangle_other	6.543
r_scangle_other	6.121
r_mcbond_it	4.103
r_mcbond_other	4.102
r_scbond_it	3.77
r_scbond_other	3.769
r_angle_refined_deg	1.539
r_angle_other_deg	1.246
r_chiral_restr	0.056
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded