5ETR

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.1	281	Protein 6.9 mg/mL 1 mM AMPCPP, 1 mM inhibitor, 0.202 M MgCl2, 0.1 M tris chloride, 19.6%w/v PEG8000, 50 mM sodium thiocyanate

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.66

Symmetry
Space Group	P 1 21 1

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		2015-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	1.0329	Australian Synchrotron	MX2

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	1.32	45.71	100	0.077	12.8	7.4		77438

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	1.32	1.34	100		0.832	2.2	7

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	5ETQ	1.32	45.71	73521	3888	99.99	0.12535	0.12394	0.1518	RANDOM	14.485

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]
0.07		-0.03	0.18		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.119
r_sphericity_free	26.358
r_rigid_bond_restr	12.948
r_dihedral_angle_3_deg	11.256
r_dihedral_angle_4_deg	10.871
r_sphericity_bonded	7.638
r_dihedral_angle_1_deg	6.149
r_angle_other_deg	3.547
r_long_range_B_refined	2.918
r_long_range_B_other	2.747

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.119
r_sphericity_free	26.358
r_rigid_bond_restr	12.948
r_dihedral_angle_3_deg	11.256
r_dihedral_angle_4_deg	10.871
r_sphericity_bonded	7.638
r_dihedral_angle_1_deg	6.149
r_angle_other_deg	3.547
r_long_range_B_refined	2.918
r_long_range_B_other	2.747
r_scangle_other	2.267
r_angle_refined_deg	1.938
r_scbond_it	1.837
r_scbond_other	1.837
r_mcangle_other	1.515
r_mcangle_it	1.514
r_mcbond_other	1.149
r_mcbond_it	1.148
r_chiral_restr	0.382
r_bond_refined_d	0.017
r_gen_planes_other	0.016
r_gen_planes_refined	0.011
r_bond_other_d
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