Experiment: 4IGV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.75	293	0.1 M Bis-Tris, 0.2 M magnesium chloride, 0.5% deoxycholate, 24% w/v PEG3350, pH 5.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.36

Symmetry
Space Group	P 63 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	ADSC QUANTUM 315		2009-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9793	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	1.5	50	99.9	0.052	0.052	30.8	5.7	28517	28517		-3	17.4

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	1.5	1.53	100		0.538	0.538	2.5	5.8	1380

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.5	50	27027	27027	1437	99.95	0.17112	0.17112	0.16943	0.20336	RANDOM	24.127

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]
0.09	0.04		0.09		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.036
r_dihedral_angle_4_deg	18.12
r_dihedral_angle_3_deg	12.423
r_dihedral_angle_1_deg	5.404
r_scangle_it	4.862
r_scbond_it	3.006
r_angle_other_deg	2.292
r_mcangle_it	1.958
r_angle_refined_deg	1.663
r_mcbond_it	1.076

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.036
r_dihedral_angle_4_deg	18.12
r_dihedral_angle_3_deg	12.423
r_dihedral_angle_1_deg	5.404
r_scangle_it	4.862
r_scbond_it	3.006
r_angle_other_deg	2.292
r_mcangle_it	1.958
r_angle_refined_deg	1.663
r_mcbond_it	1.076
r_mcbond_other	0.141
r_chiral_restr	0.11
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_gen_planes_other	0.007
r_bond_other_d	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1213
Nucleic Acid Atoms
Solvent Atoms	177
Heterogen Atoms	10