Experiment: 8OT8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2VFV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12 M Monosaccharides 0.1 M Buffer System 2 7.5 30 % v/v Precipitant Mix 1

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.63

Symmetry
Space Group	P 21 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 16M		2023-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.999990	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.4	49.55	99.8	0.168	0.183	0.071	0.997	7.2	6.7		73369

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.45		99.8	2.581	2.798	1.071	0.587		6.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.4	49.55	69620	3654	99.72	0.24838	0.2463	0.28862	RANDOM	67.423

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]
10.06			-2.28		-7.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.438
r_dihedral_angle_4_deg	17.421
r_dihedral_angle_3_deg	15.887
r_long_range_B_refined	10.708
r_long_range_B_other	10.705
r_dihedral_angle_1_deg	7.975
r_mcangle_it	7.869
r_mcangle_other	7.869
r_scangle_other	7.446
r_mcbond_it	5.189

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.438
r_dihedral_angle_4_deg	17.421
r_dihedral_angle_3_deg	15.887
r_long_range_B_refined	10.708
r_long_range_B_other	10.705
r_dihedral_angle_1_deg	7.975
r_mcangle_it	7.869
r_mcangle_other	7.869
r_scangle_other	7.446
r_mcbond_it	5.189
r_mcbond_other	5.189
r_scbond_it	4.707
r_scbond_other	4.705
r_angle_refined_deg	1.547
r_angle_other_deg	1.18
r_chiral_restr	0.061
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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