Experiment: 8SHU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.2 M magnesium acetate tetrahydrate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 20% w/v PEG8000

Crystal Properties
Matthews coefficient	Solvent content
3.32	62.9

Symmetry
Space Group	I 1 2 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		2021-06-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS-II BEAMLINE 17-ID-2	0.9793	NSLS-II	17-ID-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	1.71	28.76	97.8	0.039	0.055	0.039	0.998	10.5	1.9		58990

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.71	1.74		94.5	0.437	0.618	0.437	0.73		1.9

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	PDB entry 4K8V	1.71	28.76	56000	2989	97.77	0.17899	0.17722	0.21139	RANDOM	27.339

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]
-1.17		0.37	-1.29		2.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.038
r_long_range_B_refined	9.754
r_long_range_B_other	9.733
r_dihedral_angle_2_deg	7.625
r_scangle_other	7.253
r_dihedral_angle_1_deg	6.198
r_mcangle_it	4.726
r_mcangle_other	4.726
r_scbond_it	4.632
r_scbond_other	4.631

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.038
r_long_range_B_refined	9.754
r_long_range_B_other	9.733
r_dihedral_angle_2_deg	7.625
r_scangle_other	7.253
r_dihedral_angle_1_deg	6.198
r_mcangle_it	4.726
r_mcangle_other	4.726
r_scbond_it	4.632
r_scbond_other	4.631
r_mcbond_it	3.337
r_mcbond_other	3.335
r_angle_refined_deg	1.642
r_angle_other_deg	0.539
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.01
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