6Q23

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris, pH 8.5, 10% (v/v) glycerol, 20% (w/v) PEG300, 5% (w/v) PEG8000

Crystal Properties
Matthews coefficient	Solvent content
3.45	64.31

Symmetry
Space Group	P 1 21 1

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		2019-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.03309	APS	23-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	3.27	43.3	91.9	0.18	0.12	0.952	4.5	2.7		70214			53

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.27	3.38	73.1		0.57	0.43	0.876	1.1	2.2

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	3NSS, 5ITB, 4FQL	3.27	43.3	66845	3351	90.43	0.19841	0.1963	0.24078	RANDOM	57.757

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]
-44.99		-1.54	42.93		2.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.598
r_dihedral_angle_4_deg	15.762
r_dihedral_angle_3_deg	15.586
r_long_range_B_refined	14.546
r_long_range_B_other	14.546
r_mcangle_it	8.599
r_mcangle_other	8.599
r_scangle_other	7.967
r_dihedral_angle_1_deg	6.963
r_mcbond_it	5.476

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.598
r_dihedral_angle_4_deg	15.762
r_dihedral_angle_3_deg	15.586
r_long_range_B_refined	14.546
r_long_range_B_other	14.546
r_mcangle_it	8.599
r_mcangle_other	8.599
r_scangle_other	7.967
r_dihedral_angle_1_deg	6.963
r_mcbond_it	5.476
r_mcbond_other	5.476
r_scbond_it	5.107
r_scbond_other	5.107
r_angle_refined_deg	1.384
r_angle_other_deg	1.342
r_chiral_restr	0.055
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	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