Experiment: 8RW3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4B9Y

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.8 Ammonium sulfate, 0.1 M HEPES pH 7.0, 2% PEG 400

Crystal Properties
Matthews coefficient	Solvent content
3.11	60.49

Symmetry
Space Group	C 2 2 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 EIGER2 XE 16M		2022-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9537	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.9	49.83	100	0.99	9.1	14		270451

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.93			0.44

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.9	49.82	256553	13898	99.98	0.21932	0.21706	0.26108	RANDOM	35.557

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]
-1.64			-1.37		3.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.36
r_dihedral_angle_2_deg	9.469
r_dihedral_angle_1_deg	7.577
r_long_range_B_refined	6.15
r_long_range_B_other	6.149
r_scangle_other	4.926
r_mcangle_it	3.896
r_mcangle_other	3.896
r_scbond_it	3.334
r_scbond_other	3.329

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.36
r_dihedral_angle_2_deg	9.469
r_dihedral_angle_1_deg	7.577
r_long_range_B_refined	6.15
r_long_range_B_other	6.149
r_scangle_other	4.926
r_mcangle_it	3.896
r_mcangle_other	3.896
r_scbond_it	3.334
r_scbond_other	3.329
r_mcbond_it	2.913
r_mcbond_other	2.912
r_angle_refined_deg	1.624
r_angle_other_deg	0.561
r_chiral_restr	0.079
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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