6TIN

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
2.39	48.43

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		2018-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.975	Diamond	I04

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	1.28	64.79	100	0.12	1	8.5	6.4		139040

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	1.28	1.3	98.9		0.818	0.5	1.8

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	1.28	64.704	137282	6826	98.717	0.162	0.1604	0.1976	11.866

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]
0.117			-0.174		0.057

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.6
r_dihedral_angle_4_deg	21.753
r_dihedral_angle_3_deg	12.341
r_dihedral_angle_1_deg	6.776
r_rigid_bond_restr	4.981
r_lrange_it	3.999
r_lrange_other	3.999
r_scangle_it	3.33
r_scangle_other	3.329
r_scbond_it	2.931

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.6
r_dihedral_angle_4_deg	21.753
r_dihedral_angle_3_deg	12.341
r_dihedral_angle_1_deg	6.776
r_rigid_bond_restr	4.981
r_lrange_it	3.999
r_lrange_other	3.999
r_scangle_it	3.33
r_scangle_other	3.329
r_scbond_it	2.931
r_scbond_other	2.931
r_mcangle_it	2.415
r_mcangle_other	2.414
r_angle_refined_deg	2.223
r_mcbond_it	2.065
r_mcbond_other	2.065
r_angle_other_deg	1.681
r_nbd_refined	0.247
r_symmetry_xyhbond_nbd_refined	0.24
r_nbd_other	0.225
r_symmetry_nbd_refined	0.215
r_symmetry_nbd_other	0.193
r_nbtor_refined	0.176
r_xyhbond_nbd_refined	0.166
r_chiral_restr	0.129
r_metal_ion_refined	0.119
r_symmetry_nbtor_other	0.088
r_symmetry_xyhbond_nbd_other	0.039
r_symmetry_metal_ion_refined	0.022
r_bond_refined_d	0.019
r_gen_planes_refined	0.017
r_bond_other_d	0.003
r_gen_planes_other	0.003