3HE6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	17% polyethylene glycol 10K, 0.1M ammonium acetate, 0.1M BisTris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.02	59.27

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	CCD	ADSC QUANTUM 210		2008-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.95667	Australian Synchrotron	MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.9	50	100	0.166	0.166	11.1	5.6	26743	26743	1	1	69.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.9	3.06	100		0.714	0.714	2.1	6	3814

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	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	2FIK, 2Q86	2.9	50	1	1	25363	25363	1344	99.85	0.23716	0.23389	0.29846	RANDOM	48.885

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]
3.08			1.53		-4.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.329
r_dihedral_angle_3_deg	17.231
r_dihedral_angle_4_deg	16.605
r_dihedral_angle_1_deg	5.685
r_angle_refined_deg	1.076
r_scangle_it	0.954
r_scbond_it	0.558
r_mcangle_it	0.407
r_nbtor_refined	0.3
r_mcbond_it	0.226

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.329
r_dihedral_angle_3_deg	17.231
r_dihedral_angle_4_deg	16.605
r_dihedral_angle_1_deg	5.685
r_angle_refined_deg	1.076
r_scangle_it	0.954
r_scbond_it	0.558
r_mcangle_it	0.407
r_nbtor_refined	0.3
r_mcbond_it	0.226
r_nbd_refined	0.19
r_symmetry_vdw_refined	0.15
r_xyhbond_nbd_refined	0.128
r_symmetry_hbond_refined	0.128
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded