8R71

Polysaccharide lyase BtPL33HA (BT4410) Y291A with HAdp4 collected at 1.22 A


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherSolved structure, upublished

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29520 % PEG 6000 0.1 M MES pH 6.0 0.1 M Ammonium chloride 20 mg/ml
Crystal Properties
Matthews coefficientSolvent content
2.5451.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.633α = 90
b = 137.347β = 90
c = 202.832γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2022-08-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I041.22DiamondI04

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
11.9260.661000.99919.96.6115460
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)
11.921.950.8241.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE1.9260.66115358575999.990.180.1790.208334.777
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]
0.428-0.163-0.265
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.485
r_dihedral_angle_3_deg14.29
r_dihedral_angle_2_deg11.59
r_dihedral_angle_1_deg6.482
r_lrange_it6.284
r_lrange_other6.284
r_scangle_it4.793
r_scangle_other4.793
r_scbond_it3.219
r_scbond_other3.219
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.485
r_dihedral_angle_3_deg14.29
r_dihedral_angle_2_deg11.59
r_dihedral_angle_1_deg6.482
r_lrange_it6.284
r_lrange_other6.284
r_scangle_it4.793
r_scangle_other4.793
r_scbond_it3.219
r_scbond_other3.219
r_mcangle_it2.905
r_mcangle_other2.905
r_mcbond_it2.117
r_mcbond_other2.117
r_angle_refined_deg1.725
r_angle_other_deg0.597
r_nbd_refined0.225
r_nbd_other0.215
r_symmetry_xyhbond_nbd_refined0.211
r_symmetry_nbd_other0.188
r_nbtor_refined0.182
r_xyhbond_nbd_refined0.168
r_metal_ion_refined0.16
r_symmetry_nbd_refined0.142
r_chiral_restr0.089
r_symmetry_nbtor_other0.08
r_ncsr_local_group_10.079
r_bond_refined_d0.009
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9817
Nucleic Acid Atoms
Solvent Atoms638
Heterogen Atoms105

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
MOLREPphasing