6DQL

Crystal structure of Regulator of Proteinase B RopB complexed with SIP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2952.7 M potassium formate, 0.1 M Tris pH 7.3, 1% PEG2000, 0.15 M potassium chloride and 1 mM EDTA
Crystal Properties
Matthews coefficientSolvent content
4.1470.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.211α = 90
b = 94.211β = 90
c = 179.957γ = 120
Symmetry
Space GroupP 32 1 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2017-09-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.11.1158ALS8.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (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
13.33099.50.065124.52013969
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.33.411.7720.917

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT5DL23.329.171327969099.40.235320.233580.26598RANDOM174.789
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]
1.871.87-3.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.964
r_long_range_B_refined26.49
r_long_range_B_other26.489
r_scangle_other19.948
r_mcangle_it18.763
r_mcangle_other18.759
r_dihedral_angle_3_deg16.719
r_dihedral_angle_4_deg15.408
r_scbond_it13.214
r_scbond_other13.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.964
r_long_range_B_refined26.49
r_long_range_B_other26.489
r_scangle_other19.948
r_mcangle_it18.763
r_mcangle_other18.759
r_dihedral_angle_3_deg16.719
r_dihedral_angle_4_deg15.408
r_scbond_it13.214
r_scbond_other13.21
r_mcbond_it12.156
r_mcbond_other12.155
r_dihedral_angle_1_deg5.107
r_angle_other_deg1.197
r_angle_refined_deg1.014
r_chiral_restr0.057
r_bond_refined_d0.009
r_bond_other_d0.006
r_gen_planes_refined0.005
r_gen_planes_other0.004
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 Atoms3855
Nucleic Acid Atoms
Solvent Atoms13
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing