X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BVV 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29120.727 %v/v PEGSH, 0.1 M BICINE 8.81 pH
Crystal Properties
Matthews coefficientSolvent content
1.8533.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.787α = 85.26
b = 39.899β = 81.43
c = 53.653γ = 63.26
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2022-07-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.965459ESRFID30B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.527.8190.60.9869.81.542397
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.530.943

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.527.8140351204490.810.138980.137330.17302RANDOM6.485
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]
-0.020.150.040.030.080.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg11.119
r_dihedral_angle_1_deg8.406
r_dihedral_angle_2_deg6.9
r_long_range_B_refined4.08
r_long_range_B_other3.713
r_scangle_other1.679
r_angle_refined_deg1.511
r_scbond_it1.123
r_scbond_other1.123
r_mcangle_it1.073
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg11.119
r_dihedral_angle_1_deg8.406
r_dihedral_angle_2_deg6.9
r_long_range_B_refined4.08
r_long_range_B_other3.713
r_scangle_other1.679
r_angle_refined_deg1.511
r_scbond_it1.123
r_scbond_other1.123
r_mcangle_it1.073
r_mcangle_other1.072
r_mcbond_it0.674
r_mcbond_other0.674
r_angle_other_deg0.54
r_chiral_restr0.074
r_gen_planes_refined0.011
r_bond_refined_d0.009
r_bond_other_d0.001
r_gen_planes_other0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2878
Nucleic Acid Atoms
Solvent Atoms516
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
MOLREPphasing