9DF3 | pdb_00009df3

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 7.7 mg/mL protein mixed 1:1 with 100mM MES pH 6.2, 600 mM NaCl, 14% w/v PEG 4000. 0.2 microliters of 100 mM spermidine added to drop

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.52

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	CCD	RAYONIX MX-300		2021-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSRRC BEAMLINE TPS 05A	0.99984	NSRRC	TPS 05A

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	1.68	45.78	100	0.083	0.089	0.033	0.999	19.3	14.4		43682

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	1.68	1.73	100		1.664	1.786	0.645	0.816	2.3

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	1.68	45.78	41485	2147	99.99	0.17169	0.17019	0.1808	0.1997	0.2104	RANDOM	32.343

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]
-0.23			1.58		-1.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.884
r_long_range_B_refined	7.271
r_long_range_B_other	7.24
r_dihedral_angle_1_deg	5.975
r_dihedral_angle_2_deg	5.342
r_scangle_other	5.177
r_mcangle_it	3.907
r_mcangle_other	3.907
r_scbond_it	3.202
r_scbond_other	3.201

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.884
r_long_range_B_refined	7.271
r_long_range_B_other	7.24
r_dihedral_angle_1_deg	5.975
r_dihedral_angle_2_deg	5.342
r_scangle_other	5.177
r_mcangle_it	3.907
r_mcangle_other	3.907
r_scbond_it	3.202
r_scbond_other	3.201
r_mcbond_it	2.534
r_mcbond_other	2.517
r_angle_refined_deg	1.429
r_angle_other_deg	0.496
r_chiral_restr	0.07
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