Experiment: 5ETL

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	281	PROTEIN 6.6 MG/ML 1 MM AMPCPP, 1 MM INHIBITOR, 2 MM MAGNESIUM CHLORIDE, 22% w/v PEG4000, 0.1 M SODIUM HEPES, 0.208 M CALCIUM CHLORIDE

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.89

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		2015-04-14	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	1.82	45.81	99.6	0.115	11	7.2		54352

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	1.82	1.86	95.7		0.71	2.6	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	5ETK	1.82	45.81	51638	2709	99.56	0.20423	0.20236	0.2407	RANDOM	14.358

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]
-0.14		-1.1	-0.42		0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.426
r_dihedral_angle_4_deg	20.377
r_dihedral_angle_3_deg	11.872
r_long_range_B_other	7.854
r_long_range_B_refined	7.853
r_dihedral_angle_1_deg	6.858
r_scangle_other	5.898
r_scbond_it	4.281
r_scbond_other	4.28
r_mcangle_it	3.615

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.426
r_dihedral_angle_4_deg	20.377
r_dihedral_angle_3_deg	11.872
r_long_range_B_other	7.854
r_long_range_B_refined	7.853
r_dihedral_angle_1_deg	6.858
r_scangle_other	5.898
r_scbond_it	4.281
r_scbond_other	4.28
r_mcangle_it	3.615
r_mcangle_other	3.615
r_angle_other_deg	3.561
r_mcbond_it	2.578
r_mcbond_other	2.576
r_angle_refined_deg	1.791
r_chiral_restr	0.104
r_bond_refined_d	0.014
r_gen_planes_other	0.014
r_gen_planes_refined	0.009
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