Experiment: 6HFC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7NN9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	N9 crystals were grown by-hanging drop vapour diffusion against a reservoir of 1.9M potassium phosphate, pH 6.8, starting with equal volumes of N9 NA solution (10 to 15 mg/ml in water) and potassium phosphate buffer 1.4M KH2PO4: 3M K2HPO4 in ratio 8:4, pH 6.6 at 20 degrees celsius. Large rhombic dodecahedral crystals grew within a few days.

Crystal Properties
Matthews coefficient	Solvent content
2.78	55.74

Symmetry
Space Group	I 4 3 2

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 4		1999-12-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.83	SSRL	BL9-2

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	1.29	30.89	100	0.105	11.7	20.5		122339

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	1.29	1.32	100		1.4	19.1

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	MOLECULAR REPLACEMENT	THROUGHOUT	7NN9	1.29	30.89	116150	6189	99.96	0.14238	0.14127	0.16367	RANDOM	20.271

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.726
r_dihedral_angle_1_deg	20.997
r_dihedral_angle_4_deg	18.355
r_dihedral_angle_3_deg	12.337
r_long_range_B_refined	6.316
r_long_range_B_other	6.005
r_scangle_other	4.293
r_scbond_it	2.984
r_scbond_other	2.947
r_angle_refined_deg	2.037

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.726
r_dihedral_angle_1_deg	20.997
r_dihedral_angle_4_deg	18.355
r_dihedral_angle_3_deg	12.337
r_long_range_B_refined	6.316
r_long_range_B_other	6.005
r_scangle_other	4.293
r_scbond_it	2.984
r_scbond_other	2.947
r_angle_refined_deg	2.037
r_mcangle_other	1.879
r_mcangle_it	1.876
r_mcbond_it	1.341
r_mcbond_other	1.323
r_angle_other_deg	1.193
r_chiral_restr	0.121
r_bond_refined_d	0.019
r_gen_planes_refined	0.012
r_gen_planes_other	0.003
r_bond_other_d	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded