Experiment: 3S7I

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	15% PEG400, 150 mM NaCl, 100 mM Na citrate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.09

Symmetry
Space Group	H 3

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 315r	mirrors	2011-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9792	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	2.35	50	100	0.088	0.088	30.6	5.6	31048	31048		-3	49.3

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	2.35	2.39	100		0.628	0.628	3.4	5.6	1563

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	3S7E	2.35	40.13	25512	25512	1386	86.53	0.20489	0.20489	0.20273	0.24373	RANDOM	54.129

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]
8.09			8.09		-16.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.547
r_dihedral_angle_4_deg	21.028
r_dihedral_angle_3_deg	17.631
r_dihedral_angle_1_deg	7.059
r_scangle_it	3.209
r_scbond_it	2.196
r_angle_refined_deg	1.682
r_angle_other_deg	1.144
r_mcangle_it	1.084
r_mcbond_it	0.604

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.547
r_dihedral_angle_4_deg	21.028
r_dihedral_angle_3_deg	17.631
r_dihedral_angle_1_deg	7.059
r_scangle_it	3.209
r_scbond_it	2.196
r_angle_refined_deg	1.682
r_angle_other_deg	1.144
r_mcangle_it	1.084
r_mcbond_it	0.604
r_mcbond_other	0.217
r_chiral_restr	0.099
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	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	5587
Nucleic Acid Atoms
Solvent Atoms	133
Heterogen Atoms	2