Experiment: 5OLP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM sodium chloride, 100 mM Bis-Tris buffer pH 5.5 and 25% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.2

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	PIXEL	DECTRIS PILATUS3 6M		2016-06-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9163	Diamond	I04-1

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	48.73	100	0.998	12.8	26.8		73408

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	2.04	100		0.62	1.6	28

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	48.73	69738	3667	99.96	0.18341	0.18171	0.21534	RANDOM	29.093

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]
0.93			0.93		-1.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.853
r_dihedral_angle_4_deg	17.175
r_dihedral_angle_3_deg	12.777
r_dihedral_angle_1_deg	6.766
r_long_range_B_refined	5.3
r_long_range_B_other	5.246
r_scangle_other	3.87
r_scbond_it	2.406
r_scbond_other	2.406
r_mcangle_it	2.203

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.853
r_dihedral_angle_4_deg	17.175
r_dihedral_angle_3_deg	12.777
r_dihedral_angle_1_deg	6.766
r_long_range_B_refined	5.3
r_long_range_B_other	5.246
r_scangle_other	3.87
r_scbond_it	2.406
r_scbond_other	2.406
r_mcangle_it	2.203
r_mcangle_other	2.203
r_angle_refined_deg	1.51
r_mcbond_it	1.479
r_mcbond_other	1.475
r_angle_other_deg	0.929
r_chiral_restr	0.089
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
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	6850
Nucleic Acid Atoms
Solvent Atoms	450
Heterogen Atoms	4