Experiment: 8BV4

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M MES/Imidazole buffer pH 8.5, 30% w/v EDO-P8K, 0.09M NPS (sodium nitrate, disodium hydrogen phosphate, ammonium sulfate)

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.66

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 PILATUS 6M-F		2020-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9795	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	1.95	44.82	99.9	0.124	0.985	6.5	1.9		17259

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2			0.566	0.703	1.3

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	2GDN	1.95	44.82	16408	847	99.93	0.19027	0.18822	0.22972	RANDOM	28.154

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]
-3.05			-3		6.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.496
r_dihedral_angle_2_deg	6.901
r_dihedral_angle_1_deg	6.878
r_long_range_B_refined	6.615
r_long_range_B_other	6.316
r_scangle_other	3.858
r_mcangle_it	3.035
r_mcangle_other	3.034
r_scbond_it	3.011
r_scbond_other	2.689

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.496
r_dihedral_angle_2_deg	6.901
r_dihedral_angle_1_deg	6.878
r_long_range_B_refined	6.615
r_long_range_B_other	6.316
r_scangle_other	3.858
r_mcangle_it	3.035
r_mcangle_other	3.034
r_scbond_it	3.011
r_scbond_other	2.689
r_mcbond_it	2.168
r_mcbond_other	2.161
r_angle_refined_deg	1.523
r_angle_other_deg	0.495
r_chiral_restr	0.066
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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