6R2T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4ZA9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M POTASSIUM THIOCYANATE, BIS-TRIS PROPANE 6.5, 20 % W/V PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.67

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 S 6M		2017-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.98	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.29	36.23	95.6	0.077	0.998	9.76	3.8		130476

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.29	1.336	98.8		0.88	0.519	1.33	3.5

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	FOURIER SYNTHESIS	THROUGHOUT	4ZA9	1.29	36.23	123968	6509	95.6	0.15486	0.15371	0.17686	RANDOM	13.415

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]
-0.46			0.5		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.092
r_dihedral_angle_4_deg	19.998
r_dihedral_angle_3_deg	11.972
r_dihedral_angle_1_deg	6.494
r_long_range_B_refined	4.296
r_long_range_B_other	3.898
r_scangle_other	2.83
r_scbond_it	1.974
r_scbond_other	1.974
r_angle_refined_deg	1.798

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.092
r_dihedral_angle_4_deg	19.998
r_dihedral_angle_3_deg	11.972
r_dihedral_angle_1_deg	6.494
r_long_range_B_refined	4.296
r_long_range_B_other	3.898
r_scangle_other	2.83
r_scbond_it	1.974
r_scbond_other	1.974
r_angle_refined_deg	1.798
r_mcangle_it	1.566
r_mcangle_other	1.566
r_angle_other_deg	1.168
r_mcbond_it	1.072
r_mcbond_other	1.071
r_chiral_restr	0.133
r_bond_refined_d	0.014
r_gen_planes_refined	0.014
r_gen_planes_other	0.006
r_bond_other_d	0.001
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