4FAS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FGJ	Monomer of PDB ID: 1FGJ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	292	0.1 M potassium nitrate, 0.1 M MES pH 7.5 and 46%(v/v) PEG 400, VAPOR DIFFUSION, temperature 292K
2	VAPOR DIFFUSION	7.5	292	0.1 M potassium nitrate, 0.1 M MES pH 7.5 and 46%(v/v) PEG 400, VAPOR DIFFUSION, temperature 292K

Symmetry
Space Group	P 21 21 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 315	Mirror	2009-02-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97948	APS	19-ID

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	2.1	50	86.7	0.127	9.554	4.6	125826	109103		-3	32.67

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.14	69.3		0.574	2.036	3.9	4298

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Monomer of PDB ID: 1FGJ	2.1	42.89	119593	95555	5071	79.9	0.16701	0.16701	0.16493	0.20583	RANDOM	37.348

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]
-1.75			-0.15		1.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.194
r_dihedral_angle_4_deg	19.875
r_dihedral_angle_3_deg	17.487
r_dihedral_angle_1_deg	6.466
r_scangle_it	4.39
r_scbond_it	3.202
r_angle_refined_deg	2.102
r_mcangle_it	1.781
r_mcbond_it	1.037
r_chiral_restr	0.128

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.194
r_dihedral_angle_4_deg	19.875
r_dihedral_angle_3_deg	17.487
r_dihedral_angle_1_deg	6.466
r_scangle_it	4.39
r_scbond_it	3.202
r_angle_refined_deg	2.102
r_mcangle_it	1.781
r_mcbond_it	1.037
r_chiral_restr	0.128
r_bond_refined_d	0.023
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded