Experiment: 3H8F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9.5	300	15% (w/v) PEG 1500, 0.1 M PCB (Propionic acid, cacodylate, Bis-Tris Propane system) cocktail buffer, pH 9.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.62

Symmetry
Space Group	P 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	ADSC QUANTUM 4r			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.8726	ESRF	ID23-2

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	2.2	91.287	96.1	0.372	2.4			166778

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.35	96.1

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	2.2	47.45	130065	14334	93.53	0.19778	0.1919	0.25139	RANDOM	13.688

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]
0.08	0.11	-0.03	-0.02	0.04	-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.864
r_dihedral_angle_4_deg	18.244
r_dihedral_angle_3_deg	16.911
r_dihedral_angle_1_deg	6.261
r_scangle_it	3.468
r_scbond_it	2.147
r_angle_refined_deg	1.53
r_mcangle_it	1.32
r_mcbond_it	0.726
r_nbtor_refined	0.314

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.864
r_dihedral_angle_4_deg	18.244
r_dihedral_angle_3_deg	16.911
r_dihedral_angle_1_deg	6.261
r_scangle_it	3.468
r_scbond_it	2.147
r_angle_refined_deg	1.53
r_mcangle_it	1.32
r_mcbond_it	0.726
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.268
r_nbd_refined	0.239
r_xyhbond_nbd_refined	0.235
r_symmetry_hbond_refined	0.223
r_chiral_restr	0.098
r_metal_ion_refined	0.064
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
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_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