5F7P

Rok Repressor Lmo0178 from Listeria monocytogenes


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP30010 mg/mL proten in 10 mM Tris, pH 8.3, 100 mM sodium chloride against JCSG+ (Qiagen) A10 (0.2 M potassium formate, 20% PEG3350)
Crystal Properties
Matthews coefficientSolvent content
2.1943.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.97α = 90
b = 81.785β = 90
c = 141.089γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2015-04-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.97872APS21-ID-F

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
12.83870.75797.70.03327.14.819017
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)
12.8382.998.70.6282.35

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 5F7R2.8470.7571801895597.130.226220.222540.29257RANDOM103.604
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]
1.32-5.854.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.161
r_dihedral_angle_3_deg14.433
r_dihedral_angle_4_deg14.03
r_long_range_B_refined13.693
r_long_range_B_other13.692
r_scangle_other9.78
r_mcangle_it9.209
r_mcangle_other9.208
r_scbond_it6.337
r_scbond_other6.335
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.161
r_dihedral_angle_3_deg14.433
r_dihedral_angle_4_deg14.03
r_long_range_B_refined13.693
r_long_range_B_other13.692
r_scangle_other9.78
r_mcangle_it9.209
r_mcangle_other9.208
r_scbond_it6.337
r_scbond_other6.335
r_mcbond_it6.063
r_mcbond_other6.063
r_dihedral_angle_1_deg3.806
r_angle_refined_deg1.694
r_angle_other_deg0.924
r_chiral_restr0.106
r_gen_planes_refined0.025
r_gen_planes_other0.019
r_bond_refined_d0.013
r_bond_other_d0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5117
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing