Experiment: 8YYH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6K6W

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	5.6	293	100mM tri-sodium citrate dihydrate pH 5.6, 20% PEG 4000, 20% Isopropanol, 40% Formamide

Crystal Properties
Matthews coefficient	Solvent content
1.68	26.78

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 PILATUS 6M		2023-06-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 11.2C	1.0	ELETTRA	11.2C

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	1.12	53.19	95.1	0.08	0.99	12	12		159673

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.12	1.18	100		0.636		10.4

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.12	53.19	151572	7848	94.97	0.17961	0.17835	0.1799	0.20396	0.2049	RANDOM	23.11

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]
0.18			-0.11		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	24.395
r_mcangle_it	14.822
r_dihedral_angle_3_deg	13.868
r_long_range_B_refined	13.48
r_mcbond_it	13.203
r_scbond_it	8.73
r_dihedral_angle_1_deg	6.068
r_dihedral_angle_2_deg	5.611
r_angle_refined_deg	1.773
r_chiral_restr	0.115

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	24.395
r_mcangle_it	14.822
r_dihedral_angle_3_deg	13.868
r_long_range_B_refined	13.48
r_mcbond_it	13.203
r_scbond_it	8.73
r_dihedral_angle_1_deg	6.068
r_dihedral_angle_2_deg	5.611
r_angle_refined_deg	1.773
r_chiral_restr	0.115
r_bond_refined_d	0.013
r_gen_planes_refined	0.012
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_4_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded