4NNZ

Subunit PA0372 of heterodimeric zinc protease PA0371-PA0372


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.2529815% PEG 4000, 0.1M Imidazole Malonate, pH 6.25, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4349.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.88α = 90
b = 106.51β = 90
c = 112.66γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6Mmirrors2012-11-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.47877.499.11348563455323
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.4785098

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 DIFFRACTIONAB INITIO PHASINGTHROUGHOUT2.47877.433030152199.130.20290.201770.22704RANDOM51.539
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]
-0.22-1.391.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.19
r_dihedral_angle_4_deg23.314
r_dihedral_angle_3_deg23.185
r_long_range_B_refined9.17
r_long_range_B_other9.17
r_scangle_other6.448
r_dihedral_angle_1_deg5.663
r_mcangle_it4.982
r_mcangle_other4.982
r_scbond_it4.233
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.19
r_dihedral_angle_4_deg23.314
r_dihedral_angle_3_deg23.185
r_long_range_B_refined9.17
r_long_range_B_other9.17
r_scangle_other6.448
r_dihedral_angle_1_deg5.663
r_mcangle_it4.982
r_mcangle_other4.982
r_scbond_it4.233
r_scbond_other4.082
r_angle_other_deg3.595
r_mcbond_it3.353
r_mcbond_other3.353
r_angle_refined_deg1.661
r_chiral_restr0.157
r_bond_refined_d0.026
r_gen_planes_refined0.01
r_gen_planes_other0.005
r_bond_other_d
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 Atoms6293
Nucleic Acid Atoms
Solvent Atoms82
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
HKL-2000data collection
MOSFLMdata reduction
SCALAdata scaling
CNSphasing