3C3F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.2 M ammonium sulfate, 0.1 M Tris pH 8.5, 30% v/v PEG 550 monomethyl ether, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.77	30.36

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	CCD	BRUKER SMART 6000	confocal mirrors	2007-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	47.3	98.2	0.078	17	8.6	8037	7896

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.1	90.1		0.29	3.8	3

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	MOLECULAR REPLACEMENT	THROUGHOUT	2	25	7520	362	98.24	0.18881	0.18507	0.2648	RANDOM	12.77

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]
0.43		0.08	0.75		-1.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.033
r_dihedral_angle_3_deg	14.607
r_dihedral_angle_4_deg	10.101
r_scangle_it	3.879
r_dihedral_angle_1_deg	3.534
r_scbond_it	2.354
r_angle_refined_deg	1.745
r_angle_other_deg	1.177
r_mcangle_it	1.142
r_mcbond_it	0.689

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.033
r_dihedral_angle_3_deg	14.607
r_dihedral_angle_4_deg	10.101
r_scangle_it	3.879
r_dihedral_angle_1_deg	3.534
r_scbond_it	2.354
r_angle_refined_deg	1.745
r_angle_other_deg	1.177
r_mcangle_it	1.142
r_mcbond_it	0.689
r_symmetry_vdw_other	0.259
r_symmetry_hbond_refined	0.235
r_nbd_other	0.219
r_symmetry_vdw_refined	0.201
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.185
r_nbtor_refined	0.17
r_mcbond_other	0.163
r_chiral_restr	0.11
r_nbtor_other	0.082
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded