6TIE

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M potassium thiocyanate, Bis-Tris propane pH 6.5, 20% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.11

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 6M-F		2018-07-14	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)	Rrim I (All)	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	1.06	87.7	95.9	0.172	1	6	6.6		196014

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.06	1.12	75.9		1.016	0.7	1.5

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	4ZAA	1.06	87.7	196014	9773	78.833	0.136	0.1346	0.1581	12.073

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]
0.171			-0.743		0.571

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.158
r_dihedral_angle_4_deg	21.898
r_dihedral_angle_3_deg	11.768
r_rigid_bond_restr	9.12
r_dihedral_angle_1_deg	6.809
r_lrange_it	4.171
r_lrange_other	4.171
r_scangle_it	3.905
r_scangle_other	3.904
r_scbond_it	3.688

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.158
r_dihedral_angle_4_deg	21.898
r_dihedral_angle_3_deg	11.768
r_rigid_bond_restr	9.12
r_dihedral_angle_1_deg	6.809
r_lrange_it	4.171
r_lrange_other	4.171
r_scangle_it	3.905
r_scangle_other	3.904
r_scbond_it	3.688
r_scbond_other	3.688
r_mcangle_other	2.279
r_mcangle_it	2.277
r_angle_refined_deg	2.227
r_mcbond_it	2.093
r_mcbond_other	2.093
r_angle_other_deg	1.693
r_nbd_refined	0.272
r_symmetry_xyhbond_nbd_refined	0.246
r_nbd_other	0.231
r_symmetry_nbd_other	0.198
r_symmetry_nbd_refined	0.192
r_xyhbond_nbd_refined	0.186
r_nbtor_refined	0.181
r_xyhbond_nbd_other	0.156
r_symmetry_xyhbond_nbd_other	0.149
r_chiral_restr	0.142
r_symmetry_nbtor_other	0.091
r_metal_ion_refined	0.084
r_gen_planes_refined	0.025
r_bond_refined_d	0.021
r_gen_planes_other	0.006
r_bond_other_d	0.003