Experiment: 5YEE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100 mM Hepes, pH 7.0, 20 % w/v Polyethylene glycol 6,000, 200 mM NaCl, 10 mM ATP disodium salt

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.95

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 210r		2017-07-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.9537	Australian Synchrotron	MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.81	63.1	99.5	11.9	5.4		49614

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	1.81	1.84	78.5		0.692		3.4

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	3HBT, 5YED	1.81	63.1	49614	2561	99.47	0.19422	0.19135	0.24864	RANDOM	30.492

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]
0.06		-0.01	-0.05		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.505
r_dihedral_angle_4_deg	15.09
r_dihedral_angle_3_deg	15.055
r_dihedral_angle_1_deg	6.699
r_long_range_B_refined	6.673
r_long_range_B_other	6.551
r_scangle_other	4.808
r_mcangle_it	3.42
r_mcangle_other	3.419
r_scbond_it	3.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.505
r_dihedral_angle_4_deg	15.09
r_dihedral_angle_3_deg	15.055
r_dihedral_angle_1_deg	6.699
r_long_range_B_refined	6.673
r_long_range_B_other	6.551
r_scangle_other	4.808
r_mcangle_it	3.42
r_mcangle_other	3.419
r_scbond_it	3.28
r_scbond_other	3.28
r_mcbond_it	2.519
r_mcbond_other	2.519
r_angle_refined_deg	1.943
r_angle_other_deg	1.093
r_chiral_restr	0.119
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d	0.003
r_gen_planes_other	0.003
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