5OAN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5OAD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	Reservoir solution:2 M sodium formate, 0.1 M sodium acetate pH 4.6 . Protein buffer: 50 mM tris, 250 mM NaCl, 0.1 M glycine

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.25

Symmetry
Space Group	P 2 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	CCD	RIGAKU SATURN 944+		2016-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54157

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	2.6	32.9	99.3	0.149	11.9	7.3		46736			17.9

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)
1	2.6	2.69	99.5		0.632	3.2	7.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	5OAD	2.6	32.9	44310	2381	99.9	0.204	0.202	0.235	RANDOM	28.09

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]
0.6			-0.68		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.792
r_dihedral_angle_4_deg	22.767
r_dihedral_angle_3_deg	15.51
r_dihedral_angle_1_deg	6.478
r_long_range_B_refined	6.175
r_long_range_B_other	6.165
r_mcangle_it	3.484
r_mcangle_other	3.484
r_scangle_other	3.129
r_mcbond_it	1.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.792
r_dihedral_angle_4_deg	22.767
r_dihedral_angle_3_deg	15.51
r_dihedral_angle_1_deg	6.478
r_long_range_B_refined	6.175
r_long_range_B_other	6.165
r_mcangle_it	3.484
r_mcangle_other	3.484
r_scangle_other	3.129
r_mcbond_it	1.98
r_mcbond_other	1.98
r_scbond_it	1.798
r_scbond_other	1.798
r_angle_refined_deg	1.413
r_angle_other_deg	0.931
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_bond_other_d	0.006
r_gen_planes_refined	0.005
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