9HH5 | pdb_00009hh5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	0.1 M Tris pH 8.5, 10 % w/v Peg 4000, 0.15 mM sodium acetate

Symmetry
Space Group	P 63

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		2022-12-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, DESY BEAMLINE P11	1.033	PETRA III, DESY	P11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim 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	2.08	45.14	99.7	0.064	0.077	0.999	12.6	5.8		85181

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.08	2.12	99.9		1.396	0.936	0.502

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	2.08	45.14	80915	4240	99.7	0.19198	0.19133	0.1972	0.20526	0.21	RANDOM	53.512

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]
-11.52			-11.52		23.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	9.982
r_dihedral_angle_1_deg	6.107
r_long_range_B_refined	3.374
r_long_range_B_other	3.374
r_dihedral_angle_2_deg	1.829
r_mcangle_it	1.32
r_mcangle_other	1.319
r_scangle_other	1.249
r_mcbond_it	0.764
r_mcbond_other	0.764

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	9.982
r_dihedral_angle_1_deg	6.107
r_long_range_B_refined	3.374
r_long_range_B_other	3.374
r_dihedral_angle_2_deg	1.829
r_mcangle_it	1.32
r_mcangle_other	1.319
r_scangle_other	1.249
r_mcbond_it	0.764
r_mcbond_other	0.764
r_scbond_it	0.714
r_scbond_other	0.714
r_angle_refined_deg	0.708
r_angle_other_deg	0.287
r_chiral_restr	0.035
r_bond_refined_d	0.002
r_gen_planes_refined	0.002
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