Experiment: 2DG2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.5M ammonium sulfate, 0.1M sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.39

Symmetry
Space Group	C 1 2 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	SBC-3		2005-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97898	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	2.45	80	98.8	0.083	22.4	4.4	69794	69794	-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)
	2.5	2.54	98.7		0.509	2.4	4.5

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.45	80	69734	3691	98.29	0.20724	0.20612	0.22844	RANDOM	40.881

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]
2.44		2.7	-1.93		1.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.148
r_dihedral_angle_3_deg	17.924
r_dihedral_angle_4_deg	13.404
r_scangle_it	8.477
r_dihedral_angle_1_deg	6.572
r_scbond_it	5.964
r_mcangle_it	4.117
r_mcbond_it	2.852
r_angle_refined_deg	1.729
r_angle_other_deg	0.952

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.148
r_dihedral_angle_3_deg	17.924
r_dihedral_angle_4_deg	13.404
r_scangle_it	8.477
r_dihedral_angle_1_deg	6.572
r_scbond_it	5.964
r_mcangle_it	4.117
r_mcbond_it	2.852
r_angle_refined_deg	1.729
r_angle_other_deg	0.952
r_mcbond_other	0.434
r_symmetry_hbond_refined	0.262
r_nbd_refined	0.258
r_symmetry_vdw_refined	0.239
r_nbd_other	0.208
r_nbtor_refined	0.196
r_xyhbond_nbd_refined	0.187
r_symmetry_vdw_other	0.187
r_chiral_restr	0.098
r_nbtor_other	0.091
r_xyhbond_nbd_other	0.057
r_bond_refined_d	0.021
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002
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	10830
Nucleic Acid Atoms
Solvent Atoms	211
Heterogen Atoms	36