7AJR

Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1EZM 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52930.1M MOPS pH 6.5 and 1.5M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.0740.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.122α = 90
b = 51.26β = 90
c = 120.708γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2016-10-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.977170ESRFID30B

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
11.7547.22699.50.99611.96.228269
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)
11.751.78980.5916.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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-VALUE1EZM1.7547.22628213142599.2540.210.20830.239916.918
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]
-0.6980.2760.422
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.301
r_dihedral_angle_4_deg14.675
r_dihedral_angle_3_deg12.876
r_dihedral_angle_1_deg6.105
r_lrange_it5.575
r_lrange_other5.569
r_scangle_it4.84
r_scangle_other4.84
r_scbond_it3.184
r_scbond_other3.182
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.301
r_dihedral_angle_4_deg14.675
r_dihedral_angle_3_deg12.876
r_dihedral_angle_1_deg6.105
r_lrange_it5.575
r_lrange_other5.569
r_scangle_it4.84
r_scangle_other4.84
r_scbond_it3.184
r_scbond_other3.182
r_mcangle_it2.7
r_mcangle_other2.699
r_angle_other_deg2.442
r_mcbond_it1.91
r_mcbond_other1.877
r_angle_refined_deg1.456
r_dihedral_angle_other_2_deg0.817
r_symmetry_xyhbond_nbd_other0.268
r_symmetry_nbd_other0.216
r_symmetry_xyhbond_nbd_refined0.209
r_nbd_refined0.201
r_nbd_other0.184
r_nbtor_refined0.178
r_xyhbond_nbd_refined0.157
r_symmetry_nbd_refined0.136
r_chiral_restr0.07
r_symmetry_nbtor_other0.067
r_metal_ion_refined0.066
r_bond_other_d0.037
r_gen_planes_other0.01
r_bond_refined_d0.008
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2296
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing