6GQT

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4DST

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
2.61	52.8

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 PILATUS 6M-F		2017-03-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9282	Diamond	I04-1

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	1.69	59.8	100	0.106	0.11	0.031	1	15.3	12.7		137251

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	1.69	1.73	100		2	2.1	0.66	0.6	1.2	10.5

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	4DST	1.69	59.78	130344	6817	99.99	0.19044	0.18924	0.21353	RANDOM	35.834

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.043
r_dihedral_angle_4_deg	16.41
r_dihedral_angle_3_deg	13.646
r_long_range_B_refined	9.656
r_long_range_B_other	9.655
r_scangle_other	7.498
r_dihedral_angle_1_deg	5.47
r_scbond_other	4.984
r_scbond_it	4.983
r_mcangle_it	4.864

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.043
r_dihedral_angle_4_deg	16.41
r_dihedral_angle_3_deg	13.646
r_long_range_B_refined	9.656
r_long_range_B_other	9.655
r_scangle_other	7.498
r_dihedral_angle_1_deg	5.47
r_scbond_other	4.984
r_scbond_it	4.983
r_mcangle_it	4.864
r_mcangle_other	4.864
r_angle_other_deg	3.804
r_mcbond_other	3.642
r_mcbond_it	3.641
r_angle_refined_deg	2.01
r_chiral_restr	0.139
r_bond_refined_d	0.021
r_gen_planes_other	0.016
r_gen_planes_refined	0.01
r_bond_other_d
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