9HLF | pdb_00009hlf

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8BVX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	MORPHEUS screen condition B9 (0.09 M Halogens, 0.1 M Tris/Bicine pH 8.5, 30 % P500MME_P20K)

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.61

Symmetry
Space Group	P 21 21 21

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		2024-09-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX IV BEAMLINE BioMAX	0.7749	MAX IV	BioMAX

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	2.64	85.424	100	0.998	10.7	11.4		33478

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	2.64	2.69			0.333

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.64	42.75	31626	1760	99.72	0.24832	0.24582	0.2481	0.29361	0.2939	RANDOM	83.091

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]
2.42			-1.55		-0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.45
r_dihedral_angle_2_deg	11.174
r_long_range_B_other	7.369
r_long_range_B_refined	7.368
r_dihedral_angle_1_deg	6.5
r_mcangle_it	4.606
r_mcangle_other	4.606
r_scangle_other	3.757
r_mcbond_it	2.649
r_mcbond_other	2.649

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.45
r_dihedral_angle_2_deg	11.174
r_long_range_B_other	7.369
r_long_range_B_refined	7.368
r_dihedral_angle_1_deg	6.5
r_mcangle_it	4.606
r_mcangle_other	4.606
r_scangle_other	3.757
r_mcbond_it	2.649
r_mcbond_other	2.649
r_scbond_it	2.091
r_scbond_other	2.087
r_angle_refined_deg	1.007
r_angle_other_deg	0.377
r_chiral_restr	0.049
r_bond_refined_d	0.003
r_gen_planes_refined	0.003
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