Experiment: 8BTW

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	6.2	293	0.1 M sodium phosphate buffer (pH 6.2); 0.2 M sodium formate; 20% v/v PEGSM

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.82

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	0.979	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	1.9	44.97	99.9	0.097	0.988	4	1.9		19008

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	1.9	1.94			0.45	0.603	1

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	1.9	44.97	18165	842	99.87	0.16285	0.16102	0.20224	RANDOM	18.214

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]
-1.01			-0.5		1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.367
r_dihedral_angle_1_deg	6.909
r_dihedral_angle_2_deg	6.711
r_long_range_B_refined	4.93
r_long_range_B_other	4.753
r_scangle_other	2.912
r_scbond_it	2.126
r_scbond_other	1.948
r_mcangle_it	1.898
r_mcangle_other	1.898

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.367
r_dihedral_angle_1_deg	6.909
r_dihedral_angle_2_deg	6.711
r_long_range_B_refined	4.93
r_long_range_B_other	4.753
r_scangle_other	2.912
r_scbond_it	2.126
r_scbond_other	1.948
r_mcangle_it	1.898
r_mcangle_other	1.898
r_angle_refined_deg	1.445
r_mcbond_it	1.263
r_mcbond_other	1.263
r_angle_other_deg	0.478
r_chiral_restr	0.064
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
r_bond_other_d	0.005
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