7HOV | pdb_00007hov

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
2.11	41.67

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		2023-09-19		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	1.69	216.46	100	0.233	0.237	0.047	0.999	6.4	25.5		23551

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.69	1.72		99.9	16.365	3.176	0.508		26.3

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	1.69	54.11	18908	997	84.89	0.23125	0.22889	0.2404	0.27565	0.2762	RANDOM	53.248

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]
2.52			2.52		-5.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.737
r_dihedral_angle_4_deg	18.912
r_dihedral_angle_3_deg	17.481
r_long_range_B_refined	8.584
r_long_range_B_other	8.485
r_dihedral_angle_1_deg	8.302
r_scangle_other	3.073
r_mcangle_other	2.911
r_mcangle_it	2.91
r_scbond_other	1.728

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.737
r_dihedral_angle_4_deg	18.912
r_dihedral_angle_3_deg	17.481
r_long_range_B_refined	8.584
r_long_range_B_other	8.485
r_dihedral_angle_1_deg	8.302
r_scangle_other	3.073
r_mcangle_other	2.911
r_mcangle_it	2.91
r_scbond_other	1.728
r_scbond_it	1.726
r_angle_refined_deg	1.629
r_mcbond_other	1.617
r_mcbond_it	1.603
r_angle_other_deg	1.238
r_chiral_restr	0.066
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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	96
Heterogen Atoms	47