Experiment: 9H8Q

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	41-46% MPD and 0.1 M bis-tris propane

Crystal Properties
Matthews coefficient	Solvent content
2.3	42

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	PIXEL	DECTRIS PILATUS3 2M		2024-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.9655	ESRF	MASSIF-1

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	1.6	117.53	93.2	0.073	0.09	0.052	0.995	9.7	2.8		519315

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	1.6	1.63		60.1	0.906	1.132	0.669	0.42		2.5

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	1.6	102.75	493964	25315	93.18	0.1783	0.17728	0.19774	RANDOM	20.927

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]
-0.45	-0.02	0.36	-0.22	-0.12	0.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.777
r_dihedral_angle_2_deg	8.259
r_dihedral_angle_1_deg	6.153
r_long_range_B_refined	4.899
r_long_range_B_other	4.816
r_scangle_other	3.561
r_scbond_it	2.323
r_scbond_other	2.323
r_mcangle_it	2.043
r_mcangle_other	2.043

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.777
r_dihedral_angle_2_deg	8.259
r_dihedral_angle_1_deg	6.153
r_long_range_B_refined	4.899
r_long_range_B_other	4.816
r_scangle_other	3.561
r_scbond_it	2.323
r_scbond_other	2.323
r_mcangle_it	2.043
r_mcangle_other	2.043
r_angle_refined_deg	1.604
r_mcbond_it	1.371
r_mcbond_other	1.371
r_angle_other_deg	0.554
r_chiral_restr	0.082
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
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