3SJ0

PpcA mutant M58S


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OS6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP62983.8 M Ammonium Sulfate 0.25% Deoxycholic Acid, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.0659.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.4α = 90
b = 32.4β = 90
c = 178.1γ = 90
Symmetry
Space GroupP 43 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM-MADE2003-04-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-BM1.03320APS19-BM

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
125093.80.0415767126265-3
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)
122.0770.60.072163

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1OS62306712596665693.410.192750.192750.189540.21983RANDOM15.973
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]
0.590.59-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.03
r_scangle_it3.586
r_scbond_it2.409
r_mcangle_it1.765
r_angle_refined_deg1.542
r_mcbond_it0.919
r_angle_other_deg0.902
r_nbd_refined0.384
r_symmetry_hbond_refined0.317
r_nbd_other0.278
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.03
r_scangle_it3.586
r_scbond_it2.409
r_mcangle_it1.765
r_angle_refined_deg1.542
r_mcbond_it0.919
r_angle_other_deg0.902
r_nbd_refined0.384
r_symmetry_hbond_refined0.317
r_nbd_other0.278
r_symmetry_vdw_other0.26
r_symmetry_vdw_refined0.188
r_xyhbond_nbd_refined0.152
r_nbtor_other0.085
r_chiral_restr0.082
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_gen_planes_other0.005
r_bond_other_d0.003
r_metal_ion_refined0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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 Atoms530
Nucleic Acid Atoms
Solvent Atoms68
Heterogen Atoms172

Software

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