2FOM

Dengue Virus NS2B/NS3 Protease


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.529840% PEG 200, 100mM MES, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 321K, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
2.0239.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.307α = 90
b = 61.109β = 90
c = 113.877γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHOSMIC2005-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR571

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)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
11.54399.20.063123.13436528.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.5698.80.2025.22.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTINHOUSE (OBTAINED BY SAD-PHASING).1.5403264532645171999.20.1770.1760.209RANDOM13.49
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]
0.20.66-0.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.18
r_dihedral_angle_3_deg14.428
r_dihedral_angle_4_deg14.026
r_dihedral_angle_1_deg6.236
r_scangle_it3.648
r_scbond_it2.431
r_mcangle_it1.705
r_angle_refined_deg1.588
r_mcbond_it1.1
r_nbtor_refined0.317
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.18
r_dihedral_angle_3_deg14.428
r_dihedral_angle_4_deg14.026
r_dihedral_angle_1_deg6.236
r_scangle_it3.648
r_scbond_it2.431
r_mcangle_it1.705
r_angle_refined_deg1.588
r_mcbond_it1.1
r_nbtor_refined0.317
r_symmetry_vdw_refined0.243
r_xyhbond_nbd_refined0.219
r_nbd_refined0.203
r_symmetry_hbond_refined0.176
r_chiral_restr0.116
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1466
Nucleic Acid Atoms
Solvent Atoms150
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
XDSdata scaling
PHASERphasing