Experiment: 6G50

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5F30

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	290	PRECIPITANT SOLUTION: 0.2 M lithium sulfate, 0.1 M BIS-TRIS, pH 5.5, 25% w/v PEG 3350. Protein solution: TcDH 10 mg/ml 25 mM borate, pH 9.5

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.11

Symmetry
Space Group	P 1 21 1

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 PILATUS3 6M		2016-02-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.98400	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim 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	1.65	45.4	97.3	0.098	0.996	9.2	2.6		691361

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.65	1.7	96.8		0.79	0.51	1.65

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	FOURIER SYNTHESIS	THROUGHOUT	5F30	1.65	45.31	238854	26618	97.3	0.14699	0.14261	0.20716	RANDOM	19.444

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]
-4.43		-0.36	8.37		-3.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.268
r_dihedral_angle_4_deg	20.494
r_dihedral_angle_3_deg	14.413
r_sphericity_free	12.756
r_sphericity_bonded	10.831
r_dihedral_angle_1_deg	7.862
r_long_range_B_refined	4.121
r_scbond_it	1.982
r_mcangle_it	1.939
r_angle_refined_deg	1.901

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.268
r_dihedral_angle_4_deg	20.494
r_dihedral_angle_3_deg	14.413
r_sphericity_free	12.756
r_sphericity_bonded	10.831
r_dihedral_angle_1_deg	7.862
r_long_range_B_refined	4.121
r_scbond_it	1.982
r_mcangle_it	1.939
r_angle_refined_deg	1.901
r_mcbond_it	1.407
r_chiral_restr	0.133
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_rigid_bond_restr