3CFI | pdb_00003cfi

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	25% PEG 3350, 0.1M Ammonium Sulfate, 0.1M Bis-Tris, pH 5.5, vapor diffusion, sitting drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.53

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	MARMOSAIC 325 mm CCD		2007-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.12709	SSRL	BL9-2

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	2.58	20	90	0.129	0.129	14.78	2		49095

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	2.58	2.68	71		0.591	0.591	2.72	2

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.58	19.97	44423	2375	96.13	0.23186	0.22938	0.24	0.27899	0.29	RANDOM	55.752

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]
0.44	-0.2	-0.2	-0.2	-0.46	-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.241
r_dihedral_angle_3_deg	13.792
r_dihedral_angle_4_deg	11.748
r_dihedral_angle_1_deg	5.022
r_scangle_it	2.045
r_scbond_it	1.356
r_mcangle_it	1.01
r_angle_refined_deg	0.849
r_mcbond_it	0.802
r_angle_other_deg	0.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.241
r_dihedral_angle_3_deg	13.792
r_dihedral_angle_4_deg	11.748
r_dihedral_angle_1_deg	5.022
r_scangle_it	2.045
r_scbond_it	1.356
r_mcangle_it	1.01
r_angle_refined_deg	0.849
r_mcbond_it	0.802
r_angle_other_deg	0.753
r_nbd_other	0.17
r_nbtor_refined	0.17
r_nbd_refined	0.165
r_mcbond_other	0.134
r_symmetry_vdw_other	0.133
r_symmetry_hbond_refined	0.128
r_xyhbond_nbd_refined	0.126
r_symmetry_vdw_refined	0.105
r_nbtor_other	0.077
r_chiral_restr	0.052
r_xyhbond_nbd_other	0.036
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11070
Nucleic Acid Atoms
Solvent Atoms	155
Heterogen Atoms	4