Experiment: 8PN3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8PMU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	PEG 8000 MES Zinc acetate

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.8

Symmetry
Space Group	P 21 21 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 PILATUS3 S 6M		2022-07-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.9793	ALBA	XALOC

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.44	20	100	0.085	0.998	10.1	5.5		140966

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.44	1.52	100		0.931	0.646	1.8	5.4

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.44	19.9	135297	5577	99.94	0.17107	0.16984	0.20114	RANDOM	16.001

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]
0.97			-0.38		-0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.561
r_dihedral_angle_2_deg	8.984
r_dihedral_angle_1_deg	7.632
r_long_range_B_refined	5.78
r_long_range_B_other	5.543
r_scangle_other	4.27
r_scbond_it	2.915
r_scbond_other	2.915
r_mcangle_it	2.544
r_mcangle_other	2.544

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.561
r_dihedral_angle_2_deg	8.984
r_dihedral_angle_1_deg	7.632
r_long_range_B_refined	5.78
r_long_range_B_other	5.543
r_scangle_other	4.27
r_scbond_it	2.915
r_scbond_other	2.915
r_mcangle_it	2.544
r_mcangle_other	2.544
r_mcbond_it	1.852
r_mcbond_other	1.852
r_angle_refined_deg	1.669
r_angle_other_deg	0.816
r_chiral_restr	0.095
r_bond_refined_d	0.011
r_gen_planes_refined	0.011
r_bond_other_d	0.003
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