6R2R

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	CRYSTALLIZATION CONDITIONS: 0.2 M POTASSIUM THIOCYANATE, BIS-TRIS PROPANE 6.5, 20 % W/V PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.27

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 PILATUS 300K		2018-06-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.916	Diamond	I04-1

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	1.103	51.64	88.4	0.065	0.998	10.7	5		190502

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	1.103	1.142	61.06		0.58	0.702	2	4.3

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	1.13	51.64	180930	9574	88.39	0.12027	0.11911	0.14184	RANDOM	12.889

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]
0.63			-1.19		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.055
r_sphericity_free	23.565
r_dihedral_angle_4_deg	20.836
r_sphericity_bonded	12.412
r_dihedral_angle_3_deg	12.009
r_rigid_bond_restr	11.242
r_dihedral_angle_1_deg	6.613
r_long_range_B_refined	4.135
r_scbond_it	4.102
r_scbond_other	4.102

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.055
r_sphericity_free	23.565
r_dihedral_angle_4_deg	20.836
r_sphericity_bonded	12.412
r_dihedral_angle_3_deg	12.009
r_rigid_bond_restr	11.242
r_dihedral_angle_1_deg	6.613
r_long_range_B_refined	4.135
r_scbond_it	4.102
r_scbond_other	4.102
r_long_range_B_other	4.079
r_scangle_other	3.805
r_mcbond_other	2.538
r_mcbond_it	2.536
r_mcangle_other	2.424
r_mcangle_it	2.418
r_angle_refined_deg	1.891
r_angle_other_deg	1.174
r_chiral_restr	0.312
r_bond_refined_d	0.016
r_gen_planes_refined	0.012
r_bond_other_d	0.004
r_gen_planes_other	0.004
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