7HP7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.1

Symmetry
Space Group	P 43 2 2

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 XE 9M		2023-10-06		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92124	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.86	43.3	99.9	0.13	0.133	0.027	0.999	12.2	23.6		17657

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	1.86	1.91		100	6.159	6.301	1.316	0.314		22.2

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-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.86	42.34	16488	853	98.54	0.23011	0.2271	0.28637	RANDOM	63.471

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]
2.34			2.34		-4.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.353
r_dihedral_angle_3_deg	17.375
r_dihedral_angle_4_deg	16.804
r_long_range_B_refined	10.748
r_long_range_B_other	10.745
r_dihedral_angle_1_deg	7.64
r_scangle_other	3.335
r_mcangle_it	3.254
r_mcangle_other	3.253
r_scbond_it	1.916

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.353
r_dihedral_angle_3_deg	17.375
r_dihedral_angle_4_deg	16.804
r_long_range_B_refined	10.748
r_long_range_B_other	10.745
r_dihedral_angle_1_deg	7.64
r_scangle_other	3.335
r_mcangle_it	3.254
r_mcangle_other	3.253
r_scbond_it	1.916
r_scbond_other	1.915
r_mcbond_other	1.897
r_mcbond_it	1.853
r_angle_refined_deg	1.792
r_angle_other_deg	1.232
r_chiral_restr	0.072
r_bond_refined_d	0.011
r_gen_planes_refined	0.009
r_bond_other_d	0.005
r_gen_planes_other	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1476
Nucleic Acid Atoms
Solvent Atoms	97
Heterogen Atoms	56