Experiment: 8SV4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3EY1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.2 M Ammonium Sulfate, 0.1 M Sodium acetate trihydrate and 25% (w/v) PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
4.09	69.89

Symmetry
Space Group	P 62

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2017-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97857	APS	21-ID-G

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	27.6	98.9	0.166	0.044	4.2	13.8		17002

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	2.3	2.38	90.8		1.471	1.557	0.485	0.595		7.1

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.3	27.6	16084	870	98.63	0.21599	0.2139	0.25355	RANDOM	50.228

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]
1.27	0.63		1.27		-4.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.291
r_dihedral_angle_3_deg	19.294
r_dihedral_angle_4_deg	11.643
r_long_range_B_other	9.494
r_long_range_B_refined	9.492
r_dihedral_angle_1_deg	7.975
r_scangle_other	7.616
r_scbond_it	5.159
r_scbond_other	5.159
r_mcangle_it	4.851

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.291
r_dihedral_angle_3_deg	19.294
r_dihedral_angle_4_deg	11.643
r_long_range_B_other	9.494
r_long_range_B_refined	9.492
r_dihedral_angle_1_deg	7.975
r_scangle_other	7.616
r_scbond_it	5.159
r_scbond_other	5.159
r_mcangle_it	4.851
r_mcangle_other	4.849
r_mcbond_it	3.32
r_mcbond_other	3.3
r_angle_refined_deg	1.567
r_angle_other_deg	0.829
r_chiral_restr	0.402
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001
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