9HH6 | pdb_00009hh6

X-RAY DIFFRACTION - SOLUTION SCATTERING

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5WLC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	0.1 mM sodium phosphate pH 6.5 10 % w/v Peg 8000 0.3 M NaCl

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 EIGER2 X 16M		2022-06-13	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)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	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	49.26	99.9	0.098				0.989		7.7	4.7		95339

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.03		0.868				0.625

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	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	2	49.26				90542	4755	99.76		0.16239	0.16162	0.1691	0.17693	0.1819	RANDOM	48.021

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]
-7.33			-7.33		14.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.057
r_dihedral_angle_2_deg	7.194
r_dihedral_angle_1_deg	6.555
r_long_range_B_other	6.32
r_long_range_B_refined	6.318
r_scangle_other	4.729
r_scbond_other	3.212
r_scbond_it	3.211
r_mcangle_it	3.025
r_mcangle_other	3.025

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.057
r_dihedral_angle_2_deg	7.194
r_dihedral_angle_1_deg	6.555
r_long_range_B_other	6.32
r_long_range_B_refined	6.318
r_scangle_other	4.729
r_scbond_other	3.212
r_scbond_it	3.211
r_mcangle_it	3.025
r_mcangle_other	3.025
r_mcbond_it	2.206
r_mcbond_other	2.205
r_angle_refined_deg	1.167
r_angle_other_deg	0.418
r_chiral_restr	0.059
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
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