4UC5

Neisseria Meningitidis DAH7PS-Phenylalanine regulated


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4HSNPDB ENTRY 4HSN

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.30.1 M TRIS HCL (PH 7.3), 0.2 M TRIMETHYL-AMINO-N-OXIDE (TMAO), 600UM MNSO4 AND 15-20% (W/V) PEG 2000MME
Crystal Properties
Matthews coefficientSolvent content
2.652.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.607α = 90
b = 143.46β = 96.18
c = 75.179γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCD2013-11-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX2Australian SynchrotronMX2

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
12.1947.8299.90.089.33.8795221.2
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)
12.192.231001.051.23.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 4HSN2.1974.7475355398099.660.191410.189040.2357RANDOM48.584
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]
-2.311.130.071.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.471
r_dihedral_angle_4_deg17.951
r_dihedral_angle_3_deg13.88
r_dihedral_angle_1_deg5.276
r_mcangle_it2.592
r_scbond_it2.254
r_mcbond_it1.704
r_mcbond_other1.704
r_angle_refined_deg1.271
r_angle_other_deg0.777
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.471
r_dihedral_angle_4_deg17.951
r_dihedral_angle_3_deg13.88
r_dihedral_angle_1_deg5.276
r_mcangle_it2.592
r_scbond_it2.254
r_mcbond_it1.704
r_mcbond_other1.704
r_angle_refined_deg1.271
r_angle_other_deg0.777
r_chiral_restr0.069
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms10465
Nucleic Acid Atoms
Solvent Atoms330
Heterogen Atoms79

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing