Experiment: 7MG3

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	7	295	Sitting drop comprising 1 uL of Concanavalin A (32 uM) and 5'-ATAT-3' (128 uM) + 1 uL crystallization condition (Helix screen, condition D11: 0.2 M lithium chloride, 0.05 M bis-Tris (pH 7), 22% w/v PEG 2000 MME). Reservoir contained 70 uL of crystallization condition.

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.36

Symmetry
Space Group	I 2 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	RAYONIX MX-300		2020-07-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.9786	APS	21-ID-G

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	1.6	51.02	96.1	0.105	5.5469	9.68		29176

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	1.6	1.69	96.6		0.59		9.88

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	1.6	51.02	29176	1644	96.1	0.182	0.181	0.213	RANDOM	17.11

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]
0.64			0.17		-0.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.058
r_dihedral_angle_4_deg	17.938
r_dihedral_angle_3_deg	11.146
r_dihedral_angle_1_deg	8.006
r_long_range_B_refined	5.353
r_long_range_B_other	5.086
r_scangle_other	3.728
r_scbond_it	2.479
r_scbond_other	2.469
r_mcangle_it	2.285

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.058
r_dihedral_angle_4_deg	17.938
r_dihedral_angle_3_deg	11.146
r_dihedral_angle_1_deg	8.006
r_long_range_B_refined	5.353
r_long_range_B_other	5.086
r_scangle_other	3.728
r_scbond_it	2.479
r_scbond_other	2.469
r_mcangle_it	2.285
r_mcangle_other	2.284
r_angle_refined_deg	1.699
r_mcbond_it	1.52
r_mcbond_other	1.509
r_angle_other_deg	1.508
r_chiral_restr	0.079
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
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