2GF6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	8	277	28.0% PEG-400, 0.2M CaCl2, 0.1M TRIS, PH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP, NANODROP	8	293	28.0% PEG-400, 0.2M CaCl2, 0.1M TRIS, PH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 293K

Symmetry
Space Group	P 2 2 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 315	1m long Rh coated bent cylindrical mirror for horizontal and vertical focussing	2006-01-21	M	SINGLE WAVELENGTH
2	2	x-ray	100	CCD	ADSC QUANTUM 315	1m long Rh coated bent cylindrical mirror for horizontal and vertical focussing	2006-01-21	M	MAD

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
1,2	1.91	28.84	89.8	0.131	6.2			47208			28.618

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.91	1.98	81.4		0.714	1.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.91	28.84	47207	2395	98.5	0.219	0.217	0.259	RANDOM	28.746

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]
-0.03			1.03		-1.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.662
r_dihedral_angle_4_deg	20.06
r_dihedral_angle_3_deg	15.522
r_dihedral_angle_1_deg	6.525
r_scangle_it	2.473
r_scbond_it	1.613
r_angle_refined_deg	1.57
r_mcangle_it	0.999
r_angle_other_deg	0.79
r_mcbond_it	0.663

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.662
r_dihedral_angle_4_deg	20.06
r_dihedral_angle_3_deg	15.522
r_dihedral_angle_1_deg	6.525
r_scangle_it	2.473
r_scbond_it	1.613
r_angle_refined_deg	1.57
r_mcangle_it	0.999
r_angle_other_deg	0.79
r_mcbond_it	0.663
r_symmetry_hbond_refined	0.242
r_symmetry_vdw_other	0.227
r_nbd_refined	0.198
r_nbtor_refined	0.185
r_xyhbond_nbd_refined	0.185
r_nbd_other	0.177
r_metal_ion_refined	0.172
r_mcbond_other	0.149
r_symmetry_vdw_refined	0.145
r_nbtor_other	0.085
r_chiral_restr	0.082
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001