6HT1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5J9S

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	25% PEG3350, 0.2M ammonium sulfate, 0.1M bis-tris pH 5.5 or 25% PEG Smear Medi-um, 0.1M citrate pH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.41

Symmetry
Space Group	P 43 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 EIGER X 16M		2018-09-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim 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	2.1	48.84	100	0.069	0.027	0.999	13.2	7.8		10098			37.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.17	100		0.463	0.185	0.959	3.4	7.6

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	5J9S	2.1	45.86	9566	473	99.87	0.20296	0.20047	0.25204	RANDOM	53.746

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]
-4.01			-4.01		8.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.15
r_dihedral_angle_4_deg	18.334
r_dihedral_angle_3_deg	14.236
r_long_range_B_refined	8.537
r_long_range_B_other	8.534
r_dihedral_angle_1_deg	7.648
r_scangle_other	4.82
r_scbond_it	3.41
r_scbond_other	3.408
r_mcangle_it	3.171

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.15
r_dihedral_angle_4_deg	18.334
r_dihedral_angle_3_deg	14.236
r_long_range_B_refined	8.537
r_long_range_B_other	8.534
r_dihedral_angle_1_deg	7.648
r_scangle_other	4.82
r_scbond_it	3.41
r_scbond_other	3.408
r_mcangle_it	3.171
r_mcangle_other	3.169
r_mcbond_it	2.224
r_mcbond_other	2.213
r_angle_refined_deg	1.501
r_angle_other_deg	1.231
r_chiral_restr	0.073
r_bond_refined_d	0.015
r_gen_planes_refined	0.013
r_gen_planes_other	0.002
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