Experiment: 7MGA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JBC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Sitting drop comprising 1 uL of Concanavalin A (32 uM) and Man-AAATTT (64 uM) + 1 uL crystallization condition (Helix screen, condition A3: 0.1 M sodium chloride, 0.05 M lithium chloride, 0.01 M magnesium chloride hexahydrate, 0.05 M MES (pH 6.5), 25% v/v PEG 400). Reservoir contained 70 uL of crystallization condition

Crystal Properties
Matthews coefficient	Solvent content
2.91	57.71

Symmetry
Space Group	P 21 2 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		2020-10-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.1271	APS	21-ID-D

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	57.9	90.1	0.107	4.6593	3.16		37677

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	2.11	83.4		0.7		3.16

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	1JBC	2	57.9	37677	2002	90.1	0.198	0.196	0.229	RANDOM	27.55

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]
0.3			1.32		-1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.463
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_4_deg	9.837
r_dihedral_angle_1_deg	8.124
r_long_range_B_refined	7.525
r_long_range_B_other	7.472
r_scangle_other	5.544
r_scbond_it	3.737
r_scbond_other	3.736
r_mcangle_other	3.627

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.463
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_4_deg	9.837
r_dihedral_angle_1_deg	8.124
r_long_range_B_refined	7.525
r_long_range_B_other	7.472
r_scangle_other	5.544
r_scbond_it	3.737
r_scbond_other	3.736
r_mcangle_other	3.627
r_mcangle_it	3.626
r_mcbond_it	2.439
r_mcbond_other	2.436
r_angle_refined_deg	1.623
r_angle_other_deg	1.395
r_chiral_restr	0.176
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
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