Experiment: 8STW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JBQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	22 % PEG 3,350, 6 % Tacsimate pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.86

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX-300		2022-02-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.976	APS	21-ID-F

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	2.4	43.11	93.3	0.997	8.1	3.8		100667

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	2.4	2.44			0.933

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	2.4	43.11	94925	4883	92.5	0.21206	0.21044	0.24295	RANDOM	41.643

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]
3.27	1.32	-6.11	2.51	-5.77	3.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.316
r_dihedral_angle_4_deg	19.152
r_dihedral_angle_3_deg	18.823
r_long_range_B_refined	9.881
r_long_range_B_other	9.88
r_dihedral_angle_1_deg	7.406
r_scangle_other	6.997
r_mcangle_it	6.586
r_mcangle_other	6.586
r_scbond_it	4.482

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.316
r_dihedral_angle_4_deg	19.152
r_dihedral_angle_3_deg	18.823
r_long_range_B_refined	9.881
r_long_range_B_other	9.88
r_dihedral_angle_1_deg	7.406
r_scangle_other	6.997
r_mcangle_it	6.586
r_mcangle_other	6.586
r_scbond_it	4.482
r_scbond_other	4.482
r_mcbond_it	4.255
r_mcbond_other	4.25
r_angle_refined_deg	1.666
r_angle_other_deg	1.315
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_gen_planes_other	0.006
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