Experiment: 8GI3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6V6U

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	5.1	293.2	0.2 M Ammonium citrate dibasic (pH 5.1), 20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.5

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	CCD	RAYONIX MX300-HS		2022-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

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	1.52	50.66	99.7	0.11	0.12	0.046	0.988	13.1	6.5		26852			11.25

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	1.52	1.55	99.7		0.143	0.154	0.058	0.98	10.6	6.6

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	1.52	50.66	26852	1341	99.54	0.1725	0.17057	0.19	0.20947	0.22	RANDOM	13.318

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			-0.14		0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.401
r_dihedral_angle_2_deg	7.712
r_dihedral_angle_1_deg	5.913
r_long_range_B_refined	5.782
r_long_range_B_other	5.638
r_scangle_other	4.11
r_scbond_other	2.74
r_scbond_it	2.737
r_mcangle_other	2.473
r_mcangle_it	2.472

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.401
r_dihedral_angle_2_deg	7.712
r_dihedral_angle_1_deg	5.913
r_long_range_B_refined	5.782
r_long_range_B_other	5.638
r_scangle_other	4.11
r_scbond_other	2.74
r_scbond_it	2.737
r_mcangle_other	2.473
r_mcangle_it	2.472
r_angle_refined_deg	1.896
r_mcbond_it	1.612
r_mcbond_other	1.609
r_angle_other_deg	0.635
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1417
Nucleic Acid Atoms
Solvent Atoms	185
Heterogen Atoms	29