5ETM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.55	293	Protein 6.6 mg/mL, 1 mM AMPCPP, 1 mM inhibitor, 2 mM Magnesium Chloride, 27.5 %w/v PEG4000, 0.1 M sodium HEPES, 0.196 M Calcium Chloride

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.95

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		2015-09-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.9537	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	1.46	34.67	99.8	0.097	11.6	7.1		24472

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	1.46	1.48	99.9		0.662	2.7	6.5

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	5ETK	1.46	34.67	23060	1391	99.76	0.2063	0.20441	0.23939	RANDOM	12.946

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]
		0.48	-0.42		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.376
r_dihedral_angle_4_deg	17.167
r_dihedral_angle_3_deg	11.552
r_dihedral_angle_1_deg	6.733
r_long_range_B_refined	4.291
r_long_range_B_other	4.245
r_angle_other_deg	3.558
r_scangle_other	2.781
r_angle_refined_deg	2.206
r_mcangle_it	2.046

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.376
r_dihedral_angle_4_deg	17.167
r_dihedral_angle_3_deg	11.552
r_dihedral_angle_1_deg	6.733
r_long_range_B_refined	4.291
r_long_range_B_other	4.245
r_angle_other_deg	3.558
r_scangle_other	2.781
r_angle_refined_deg	2.206
r_mcangle_it	2.046
r_mcangle_other	2.045
r_scbond_other	1.891
r_scbond_it	1.862
r_mcbond_it	1.358
r_mcbond_other	1.358
r_chiral_restr	0.128
r_bond_refined_d	0.021
r_gen_planes_other	0.02
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded