Experiment: 8IRY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5UTS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1M HEPES-Na, pH 7.5, 1M NaCl, 0.1M LiSO4, 10% PEG 1000

Crystal Properties
Matthews coefficient	Solvent content
3.83	67.89

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	ADSC QUANTUM 315r		2019-10-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.979	SSRF	BL17U

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	2.34	50	93.4	0.045	0.064	0.045	0.999	7.2	1.6		95080

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	2.34	2.38	92.5		0.6	0.848	0.6	0.688		1.7

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	2.35	41.81	90293	4786	92.64	0.20911	0.208	0.23004	RANDOM	50.891

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]
0.31	0.05	-0.12	0.01	-0.06	-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	16.595
r_dihedral_angle_3_deg	16.042
r_dihedral_angle_1_deg	6.151
r_long_range_B_refined	5.663
r_long_range_B_other	5.662
r_mcangle_it	3.738
r_mcangle_other	3.738
r_scangle_other	3.704
r_mcbond_it	2.36
r_mcbond_other	2.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	16.595
r_dihedral_angle_3_deg	16.042
r_dihedral_angle_1_deg	6.151
r_long_range_B_refined	5.663
r_long_range_B_other	5.662
r_mcangle_it	3.738
r_mcangle_other	3.738
r_scangle_other	3.704
r_mcbond_it	2.36
r_mcbond_other	2.36
r_scbond_it	2.291
r_scbond_other	2.291
r_angle_refined_deg	0.979
r_angle_other_deg	0.412
r_chiral_restr	0.051
r_bond_other_d	0.012
r_gen_planes_refined	0.004
r_bond_refined_d	0.003
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