Experiment: 5OPJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM ammonium formate, 20% PEG 3350, 500 mM L-arabinose

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.24

Symmetry
Space Group	P 43 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	PIXEL	DECTRIS PILATUS 6M		2017-07-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9796	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	2.05	28.54	100	0.999	17.33	72.37		56151

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.05	2.09	100		0.831	2.11	74.92

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	2.05	28.54	53209	2857	99.93	0.17022	0.16822	0.20709	RANDOM	34.155

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]
-1.39			-1.39		2.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.021
r_dihedral_angle_4_deg	18.641
r_dihedral_angle_3_deg	12.892
r_dihedral_angle_1_deg	6.56
r_long_range_B_refined	4.973
r_long_range_B_other	4.973
r_scangle_other	3.922
r_mcangle_it	2.661
r_mcangle_other	2.661
r_scbond_it	2.661

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.021
r_dihedral_angle_4_deg	18.641
r_dihedral_angle_3_deg	12.892
r_dihedral_angle_1_deg	6.56
r_long_range_B_refined	4.973
r_long_range_B_other	4.973
r_scangle_other	3.922
r_mcangle_it	2.661
r_mcangle_other	2.661
r_scbond_it	2.661
r_scbond_other	2.661
r_mcbond_it	1.928
r_mcbond_other	1.927
r_angle_refined_deg	1.546
r_angle_other_deg	0.977
r_chiral_restr	0.093
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6134
Nucleic Acid Atoms
Solvent Atoms	355
Heterogen Atoms	11