8I6D

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4WS4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH		293	0.1 M Tris pH 6.5, 1.4 M Sodium citrate, 15% PEG (w/v) 3350, 2% Benzamidine hydrochloride

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.01

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	IMAGE PLATE	MAR scanner 345 mm plate		2020-08-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.5418

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	2.4	25.61	96.28	0.1249	0.973	5.55	2		15539

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	2.4	2.486			0.391	0.667

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	4WS4	2.4	25.61	14784	755	96.29	0.2032	0.19986	0.26973	RANDOM	17.162

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]
0.89		-0.91	-1.21		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.584
r_dihedral_angle_4_deg	16.025
r_dihedral_angle_3_deg	15.698
r_dihedral_angle_1_deg	7.336
r_long_range_B_refined	3.516
r_long_range_B_other	3.509
r_mcangle_it	1.675
r_mcangle_other	1.675
r_scangle_other	1.503
r_angle_refined_deg	1.476

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.584
r_dihedral_angle_4_deg	16.025
r_dihedral_angle_3_deg	15.698
r_dihedral_angle_1_deg	7.336
r_long_range_B_refined	3.516
r_long_range_B_other	3.509
r_mcangle_it	1.675
r_mcangle_other	1.675
r_scangle_other	1.503
r_angle_refined_deg	1.476
r_angle_other_deg	1.184
r_mcbond_it	0.96
r_mcbond_other	0.96
r_scbond_it	0.855
r_scbond_other	0.855
r_chiral_restr	0.062
r_bond_refined_d	0.006
r_gen_planes_refined	0.005
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