Experiment: 3FCS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JV2	Combination of PDB ENTRY 1JV2 and 1TXV
experimental model	PDB	1TXV	Combination of PDB ENTRY 1JV2 and 1TXV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	10% PEG 3350, 50 mM magnesium acetate, and 0.1 M imidazole, pH 7.0, VAPOR DIFFUSION, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.99	58.89

Symmetry
Space Group	P 41

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	mirrors	2005-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97934	APS	19-ID

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	2.55	50	98.6	0.071	0.071	12.17	4.55		135066	2	2

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	2.55	2.76	93.9		0.566	0.566	2.13	3.15

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	Combination of PDB ENTRY 1JV2 and 1TXV	2.55	45.31	135027	133242	1785	99.91	0.23332	0.23285	0.23	0.26802	0.25	RANDOM	31.839

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]
-0.01			-0.01		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.826
r_dihedral_angle_3_deg	11.482
r_dihedral_angle_4_deg	9.957
r_dihedral_angle_1_deg	4.263
r_mcangle_it	1.542
r_scangle_it	1.33
r_mcbond_it	0.88
r_scbond_it	0.777
r_angle_refined_deg	0.741
r_angle_other_deg	0.647

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.826
r_dihedral_angle_3_deg	11.482
r_dihedral_angle_4_deg	9.957
r_dihedral_angle_1_deg	4.263
r_mcangle_it	1.542
r_scangle_it	1.33
r_mcbond_it	0.88
r_scbond_it	0.777
r_angle_refined_deg	0.741
r_angle_other_deg	0.647
r_mcbond_other	0.159
r_chiral_restr	0.046
r_bond_refined_d	0.003
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded