9DFN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7N7I

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M Bis-Tris (pH 6.5), 20% (w/v) PGG MME 5K

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.22

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 EIGER X 16M		2023-12-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS-II BEAMLINE 17-ID-2	0.920105	NSLS-II	17-ID-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (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	1.5	32.576	100	0.17	0.185	0.072	6.2	6.7		54980

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.55			1.246	1.347	0.509	0.746

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	1.5	19.71	52954	2000	99.85	0.17034	0.16936	0.1772	0.19674	0.2041	RANDOM	16.973

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]
-1.3			2.99		-1.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.164
r_dihedral_angle_2_deg	8.256
r_dihedral_angle_1_deg	6.632
r_long_range_B_refined	5.758
r_long_range_B_other	5.434
r_scangle_other	4.27
r_scbond_other	2.775
r_scbond_it	2.772
r_mcangle_it	1.977
r_mcangle_other	1.977

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.164
r_dihedral_angle_2_deg	8.256
r_dihedral_angle_1_deg	6.632
r_long_range_B_refined	5.758
r_long_range_B_other	5.434
r_scangle_other	4.27
r_scbond_other	2.775
r_scbond_it	2.772
r_mcangle_it	1.977
r_mcangle_other	1.977
r_angle_refined_deg	1.574
r_mcbond_it	1.41
r_mcbond_other	1.41
r_angle_other_deg	0.558
r_chiral_restr	0.104
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
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