2FGC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	2% V/V GLYCEROL, 0.4% W/V NDSB201, 0.15M MG FORMATE, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.8

Symmetry
Space Group	I 4 2 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	SBC-3	SI 111 CHANNEL	2005-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.9791	APS	19-BM

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	2.3	27.26	99.5	0.097	35.89	7.1	9510	9510		-3

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	2.3	2.36	100		0.458	4.6	6.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	SAD	THROUGHOUT	2.3	27.26	9497	9497	479	99.94	0.17663	0.168	0.23643	RANDOM	55.906

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]
0.07			0.07		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.922
r_dihedral_angle_3_deg	19.759
r_dihedral_angle_4_deg	18.733
r_scangle_it	16.034
r_scbond_it	11.365
r_dihedral_angle_1_deg	7.051
r_mcangle_it	6.186
r_mcbond_it	4.247
r_angle_refined_deg	1.847
r_symmetry_hbond_refined	0.495

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.922
r_dihedral_angle_3_deg	19.759
r_dihedral_angle_4_deg	18.733
r_scangle_it	16.034
r_scbond_it	11.365
r_dihedral_angle_1_deg	7.051
r_mcangle_it	6.186
r_mcbond_it	4.247
r_angle_refined_deg	1.847
r_symmetry_hbond_refined	0.495
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.298
r_nbd_refined	0.229
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.13
r_bond_refined_d	0.022
r_gen_planes_refined	0.006
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_refined
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1234
Nucleic Acid Atoms
Solvent Atoms	41
Heterogen Atoms	1