5A0B

Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
115% PEG6000, 0.2M AMMONIUM CITRATE
Crystal Properties
Matthews coefficientSolvent content
2.8456.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.459α = 90
b = 77.459β = 90
c = 149.625γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR MAR IPMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
12.2161.1992.70.0611.82.2275332
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.212.3380.20.184.52.1

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 REPLACEMENTTHROUGHOUT2.2349.941285866899.140.174950.172710.21816RANDOM24.272
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]
-1.05-0.52-1.051.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.508
r_dihedral_angle_4_deg19.667
r_dihedral_angle_3_deg16.938
r_dihedral_angle_1_deg6.512
r_scangle_it4.488
r_scbond_it2.891
r_angle_refined_deg1.914
r_mcangle_it1.812
r_mcbond_it1.038
r_chiral_restr0.137
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.508
r_dihedral_angle_4_deg19.667
r_dihedral_angle_3_deg16.938
r_dihedral_angle_1_deg6.512
r_scangle_it4.488
r_scbond_it2.891
r_angle_refined_deg1.914
r_mcangle_it1.812
r_mcbond_it1.038
r_chiral_restr0.137
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1606
Nucleic Acid Atoms
Solvent Atoms71
Heterogen Atoms106

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing