6GQX

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 0.2 M Lithium citrate

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.66

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	2.2	156	100	0.097	0.108	0.047	0.998	15.6	9.6		60229

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	2.2	2.26	99.8		0.83	0.939	0.43	0.908	3.3	8.8

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	2.2	94.21	57101	3016	99.86	0.20302	0.20161	0.23026	RANDOM	40.235

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]
-1.2			3.24		-2.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.931
r_dihedral_angle_3_deg	15.173
r_dihedral_angle_4_deg	14.068
r_long_range_B_refined	9.94
r_long_range_B_other	9.939
r_scangle_other	8.279
r_dihedral_angle_1_deg	5.993
r_mcangle_it	5.459
r_mcangle_other	5.459
r_scbond_other	5.269

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.931
r_dihedral_angle_3_deg	15.173
r_dihedral_angle_4_deg	14.068
r_long_range_B_refined	9.94
r_long_range_B_other	9.939
r_scangle_other	8.279
r_dihedral_angle_1_deg	5.993
r_mcangle_it	5.459
r_mcangle_other	5.459
r_scbond_other	5.269
r_scbond_it	5.268
r_mcbond_it	3.707
r_mcbond_other	3.706
r_angle_refined_deg	1.45
r_angle_other_deg	0.481
r_chiral_restr	0.062
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
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