6GQY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.65

Symmetry
Space Group	P 21 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 X 16M		2017-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)	0.9763	PETRA III, EMBL c/o DESY	P14 (MX2)

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	2.75	118	99.8	0.14	0.16	0.067	0.997	16	10.5		31557

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	2.75	2.88	99.9		0.54	0.59	0.24	0.916	1.7	11

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	3GFT	2.75	94.67	29946	1561	99.6	0.20682	0.20476	0.24744	RANDOM	44.271

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]
-0.41			1.78		-1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.928
r_dihedral_angle_3_deg	16.579
r_dihedral_angle_4_deg	12.952
r_long_range_B_refined	11.013
r_long_range_B_other	11.012
r_scangle_other	8.084
r_mcangle_it	6.103
r_mcangle_other	6.103
r_dihedral_angle_1_deg	5.577
r_scbond_other	4.936

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.928
r_dihedral_angle_3_deg	16.579
r_dihedral_angle_4_deg	12.952
r_long_range_B_refined	11.013
r_long_range_B_other	11.012
r_scangle_other	8.084
r_mcangle_it	6.103
r_mcangle_other	6.103
r_dihedral_angle_1_deg	5.577
r_scbond_other	4.936
r_scbond_it	4.935
r_mcbond_it	3.711
r_mcbond_other	3.711
r_angle_refined_deg	1.502
r_angle_other_deg	0.797
r_chiral_restr	0.081
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	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