6KFC

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.2 M ammonium sulfate, 0.1 M sodium acetate (pH 5.0), 28-32% (w/v) PEG monomethyl ether 2000, 0.3 M NDSB-195

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.83

Symmetry
Space Group	P 61 2 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 PILATUS 2M		2016-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	1.0	Photon Factory	BL-5A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.1	50.74	100	0.116	0.116	0.122	0.037	0.999	3	19.5		14405			28

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.21	100		0.598	0.598	0.627	0.187	0.971	5.3	20.5

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6KFA	2.1	50.74	13571	751	99.92	0.18961	0.18733	0.23171	RANDOM	32.195

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]
1.01	0.5		1.01		-3.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.551
r_dihedral_angle_3_deg	13.464
r_dihedral_angle_4_deg	9.697
r_dihedral_angle_1_deg	6.908
r_long_range_B_refined	6.668
r_long_range_B_other	6.469
r_scangle_other	5.299
r_scbond_it	3.395
r_scbond_other	3.356
r_mcangle_it	2.632

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.551
r_dihedral_angle_3_deg	13.464
r_dihedral_angle_4_deg	9.697
r_dihedral_angle_1_deg	6.908
r_long_range_B_refined	6.668
r_long_range_B_other	6.469
r_scangle_other	5.299
r_scbond_it	3.395
r_scbond_other	3.356
r_mcangle_it	2.632
r_mcangle_other	2.631
r_mcbond_it	1.917
r_mcbond_other	1.917
r_angle_refined_deg	1.66
r_angle_other_deg	0.989
r_chiral_restr	0.098
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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