Experiment: 8S7N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293	Condition C4 of the Morpheus screen (Hampton research)

Crystal Properties
Matthews coefficient	Solvent content
3.75	67.23

Symmetry
Space Group	P 41 21 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 EIGER X 16M		2023-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.999990	SLS	X06SA

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	1.8	49.2	100	0.194	0.201	0.054	0.998	11	13.5		163464

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	1.8	1.83		100	3.735	3.882	1.051	0.388		13.3

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	1.8	49.2	155094	8262	99.96	0.15887	0.15754	0.1696	0.18397	0.1951	RANDOM	25.553

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]
0.56			0.56		-1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.607
r_dihedral_angle_4_deg	19.499
r_dihedral_angle_3_deg	13.075
r_dihedral_angle_1_deg	7.111
r_long_range_B_refined	6.061
r_long_range_B_other	5.966
r_scangle_other	4.981
r_scbond_it	3.48
r_scbond_other	3.479
r_mcangle_it	2.657

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.607
r_dihedral_angle_4_deg	19.499
r_dihedral_angle_3_deg	13.075
r_dihedral_angle_1_deg	7.111
r_long_range_B_refined	6.061
r_long_range_B_other	5.966
r_scangle_other	4.981
r_scbond_it	3.48
r_scbond_other	3.479
r_mcangle_it	2.657
r_mcangle_other	2.656
r_mcbond_it	2.047
r_mcbond_other	2.047
r_angle_refined_deg	1.705
r_angle_other_deg	1.485
r_chiral_restr	0.093
r_bond_refined_d	0.013
r_gen_planes_refined	0.011
r_bond_other_d	0.001
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