9FUI | pdb_00009fui

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZIY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	100 mM bis-tris propane pH 7.7, 200 mM sodium citrate, and 22% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.15

Symmetry
Space Group	H 3

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		2019-12-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.86999	Diamond	I03

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	1.17	37.057	97.2	0.063	0.07	0.032	0.999	10.3	4.7		173732

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	1.17	1.19	73.2		0.853	1.043	0.588	0.504	1	2.8

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 (All)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	1.17	37.057	173704	8589	97.174	0.106	0.1052	0.1052	0.1274	0.1274	RANDOM	16.042

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]
0.111	0.056		0.111		-0.362

RMS Deviations
Key	Refinement Restraint Deviation
r_lrange_it	19.226
r_dihedral_angle_6_deg	16.125
r_lrange_other	13.622
r_dihedral_angle_3_deg	11.142
r_dihedral_angle_2_deg	8.199
r_dihedral_angle_1_deg	7.02
r_scangle_it	6.684
r_scangle_other	6.684
r_mcangle_other	4.772
r_mcangle_it	4.771

RMS Deviations
Key	Refinement Restraint Deviation
r_lrange_it	19.226
r_dihedral_angle_6_deg	16.125
r_lrange_other	13.622
r_dihedral_angle_3_deg	11.142
r_dihedral_angle_2_deg	8.199
r_dihedral_angle_1_deg	7.02
r_scangle_it	6.684
r_scangle_other	6.684
r_mcangle_other	4.772
r_mcangle_it	4.771
r_scbond_other	4.735
r_scbond_it	4.734
r_mcbond_it	3.394
r_rigid_bond_restr	3.369
r_mcbond_other	3.364
r_angle_refined_deg	1.804
r_angle_other_deg	0.68
r_symmetry_xyhbond_nbd_refined	0.271
r_nbd_refined	0.259
r_nbd_other	0.216
r_symmetry_nbd_refined	0.215
r_xyhbond_nbd_refined	0.212
r_symmetry_nbd_other	0.193
r_nbtor_refined	0.175
r_chiral_restr	0.098
r_symmetry_nbtor_other	0.085
r_gen_planes_refined	0.012
r_bond_refined_d	0.011
r_gen_planes_other	0.007
r_metal_ion_refined	0.002
r_bond_other_d	0.001