9J7H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KFL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	25%w/v PEG3350, 0.2M Magnesium chloride, 0.1M bis Tris PH-5.5, 20% ETG

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.53

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	RIGAKU HyPix-6000HE		2022-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54184

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.68	25.21	96.8	0.943	4.5	3.5		43906

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.68	2.78	97.8		0.699	1.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	1KFL	2.68	25.21	41750	2152	96.68	0.2667	0.26468	0.2753	0.30539	0.3068	RANDOM	34.944

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]
0.37		0.08	-1.42		0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.581
r_dihedral_angle_2_deg	12.415
r_long_range_B_refined	11.333
r_long_range_B_other	11.333
r_scangle_other	8.911
r_mcangle_it	7.766
r_mcangle_other	7.766
r_dihedral_angle_1_deg	7.107
r_scbond_it	5.882
r_scbond_other	5.882

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.581
r_dihedral_angle_2_deg	12.415
r_long_range_B_refined	11.333
r_long_range_B_other	11.333
r_scangle_other	8.911
r_mcangle_it	7.766
r_mcangle_other	7.766
r_dihedral_angle_1_deg	7.107
r_scbond_it	5.882
r_scbond_other	5.882
r_mcbond_it	5.166
r_mcbond_other	5.166
r_angle_refined_deg	2.549
r_angle_other_deg	0.826
r_chiral_restr	0.111
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_gen_planes_other	0.002
r_bond_other_d	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