5ETP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Q0N

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.1	281	PROTEIN 6.6 MG/ML 1 MM AMPCPP, 1 MM INHIBITOR, 2 MM MAGNESIUM CHLORIDE, 20%w/v PEG4000, 0.1 M TRIS CHLORIDE, 0.172 M CALCIUM CHLORIDE

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.48

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		2015-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.9707	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	1.05	34.7	99.8	0.087	13.4	7.1		66451

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	1.05	1.06	99.2		0.298	5.1	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	1Q0N	1.05	34.7	63260	3162	99.72	0.10791	0.10706	0.12504	RANDOM	6.66

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		0.05	0.06		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.606
r_sphericity_free	20.21
r_dihedral_angle_4_deg	16.169
r_rigid_bond_restr	12.398
r_dihedral_angle_3_deg	10.271
r_dihedral_angle_1_deg	6.346
r_sphericity_bonded	4.797
r_angle_other_deg	3.529
r_long_range_B_refined	2.407
r_long_range_B_other	2.406

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.606
r_sphericity_free	20.21
r_dihedral_angle_4_deg	16.169
r_rigid_bond_restr	12.398
r_dihedral_angle_3_deg	10.271
r_dihedral_angle_1_deg	6.346
r_sphericity_bonded	4.797
r_angle_other_deg	3.529
r_long_range_B_refined	2.407
r_long_range_B_other	2.406
r_angle_refined_deg	2.099
r_scangle_other	1.196
r_scbond_it	0.931
r_scbond_other	0.931
r_mcangle_it	0.829
r_mcangle_other	0.829
r_mcbond_it	0.625
r_mcbond_other	0.625
r_chiral_restr	0.116
r_gen_planes_other	0.022
r_bond_refined_d	0.019
r_gen_planes_refined	0.014
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