9DF4 | pdb_00009df4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6VHP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		291	0.8 microliters of 5.9 mg/mL was mixed 1:1 with 600 mM NaCl, 100 mM MES pH 6.2, and 16%W/V PEG4000. 0.2 microliters of a 10 mM Taurine solution was then added to the drop

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.74

Symmetry
Space Group	C 2 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 PILATUS 6M		2021-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.03320	APS	23-ID-D

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	1.78	45.13	99.8	0.088	0.092	0.026	0.998	15.9	12.1		36167

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	1.78	1.82		96.1	0.837	0.895	0.307	0.874		8

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.78	45.13	34349	1817	99.74	0.16748	0.16585	0.1785	0.1977	0.209	RANDOM	36.171

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]
-0.4			2.4		-2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.724
r_long_range_B_refined	8.021
r_long_range_B_other	7.942
r_dihedral_angle_1_deg	5.969
r_dihedral_angle_2_deg	5.445
r_scangle_other	5.255
r_mcangle_it	3.805
r_mcangle_other	3.804
r_scbond_it	3.375
r_scbond_other	3.374

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.724
r_long_range_B_refined	8.021
r_long_range_B_other	7.942
r_dihedral_angle_1_deg	5.969
r_dihedral_angle_2_deg	5.445
r_scangle_other	5.255
r_mcangle_it	3.805
r_mcangle_other	3.804
r_scbond_it	3.375
r_scbond_other	3.374
r_mcbond_it	2.583
r_mcbond_other	2.58
r_angle_refined_deg	1.442
r_angle_other_deg	0.801
r_chiral_restr	0.072
r_gen_planes_refined	0.007
r_bond_refined_d	0.006
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