Experiment: 5TG5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM TRIS-HCl, pH 8.5, 2.0 M ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
4.15	70.39

Symmetry
Space Group	P 41 21 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 EIGER X 9M		2016-07-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.12713	APS	21-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.75	102.97	95	0.087	12	7.3		45159

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	3PAE	1.75	72.81	42819	2308	94.92	0.1792	0.17777	0.20735	RANDOM	32.97

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]
-1.94			-1.94		3.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.904
r_dihedral_angle_4_deg	19.002
r_dihedral_angle_3_deg	12.496
r_long_range_B_refined	8.146
r_dihedral_angle_1_deg	8.118
r_long_range_B_other	8.065
r_scangle_other	6.692
r_scbond_it	4.275
r_scbond_other	4.273
r_mcangle_other	4.108

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.904
r_dihedral_angle_4_deg	19.002
r_dihedral_angle_3_deg	12.496
r_long_range_B_refined	8.146
r_dihedral_angle_1_deg	8.118
r_long_range_B_other	8.065
r_scangle_other	6.692
r_scbond_it	4.275
r_scbond_other	4.273
r_mcangle_other	4.108
r_mcangle_it	4.1
r_mcbond_it	2.822
r_mcbond_other	2.788
r_angle_refined_deg	1.849
r_angle_other_deg	0.965
r_chiral_restr	0.154
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
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