Experiment: 8YYF

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
1.71	27.96

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	1.39	42.89	90.4	0.17	0.98	7.6	7.7		80710

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	1.39	1.47	89.91		0.95		7.3

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	1.39	42.89	76631	4005	90.39	0.16676	0.16473	0.1981	0.20464	0.2092	RANDOM	22.416

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]
-0.05			-0.07		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	21.971
r_dihedral_angle_2_deg	18.576
r_dihedral_angle_3_deg	14.628
r_mcangle_it	11.628
r_long_range_B_refined	11.456
r_mcbond_it	10.094
r_scbond_it	7.886
r_dihedral_angle_1_deg	6.262
r_angle_refined_deg	1.662
r_chiral_restr	0.102

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	21.971
r_dihedral_angle_2_deg	18.576
r_dihedral_angle_3_deg	14.628
r_mcangle_it	11.628
r_long_range_B_refined	11.456
r_mcbond_it	10.094
r_scbond_it	7.886
r_dihedral_angle_1_deg	6.262
r_angle_refined_deg	1.662
r_chiral_restr	0.102
r_gen_planes_refined	0.011
r_bond_refined_d	0.01
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