Experiment: 9FFK

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, SITTING DROP		293.15	Morpheus H2

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.15

Symmetry
Space Group	P 2 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	PIXEL	DECTRIS EIGER R 4M		2023-04-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-3	0.999870	ESRF	MASSIF-3

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	1.7	129.11	99.7	0.162	0.167	0.037	0.999	10.1	20		125029

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	1.7	1.73		99.7	2.466	2.535	0.584	0.707		18.6

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	1.7	90.85	118543	6198	99.48	0.22426	0.22274	0.2333	0.2535	0.2642	RANDOM	25.38

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]
-0.14			-1.62		1.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.694
r_dihedral_angle_4_deg	19.286
r_dihedral_angle_3_deg	13.56
r_dihedral_angle_1_deg	7.072
r_long_range_B_refined	6.027
r_long_range_B_other	6
r_scangle_other	4.693
r_mcangle_it	3.25
r_mcangle_other	3.25
r_scbond_it	3.212

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.694
r_dihedral_angle_4_deg	19.286
r_dihedral_angle_3_deg	13.56
r_dihedral_angle_1_deg	7.072
r_long_range_B_refined	6.027
r_long_range_B_other	6
r_scangle_other	4.693
r_mcangle_it	3.25
r_mcangle_other	3.25
r_scbond_it	3.212
r_scbond_other	3.212
r_mcbond_it	2.329
r_mcbond_other	2.329
r_angle_refined_deg	1.735
r_angle_other_deg	1.449
r_chiral_restr	0.09
r_bond_refined_d	0.012
r_gen_planes_refined	0.011
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