2O20

Crystal structure of transcription regulator CcpA of Lactococcus lactis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18296PEG 3350 (22.5% (w/v), 100 mM Li2SO4, 100 mM Tris/HCl, VAPOR DIFFUSION, HANGING DROP, temperature 296K, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.3447.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.756α = 90
b = 74.267β = 102.36
c = 160.302γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-02-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.919.999.411.745.5211799
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9599.14.494.4

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1ZVV1.919.92117992011261056599.40.1770.1760.211RANDOM29.7
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]
0.830.410.18-0.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.66
r_dihedral_angle_4_deg19.107
r_dihedral_angle_3_deg13.91
r_dihedral_angle_1_deg5.84
r_scangle_it3.14
r_scbond_it1.984
r_angle_refined_deg1.289
r_mcangle_it1.253
r_angle_other_deg0.808
r_mcbond_it0.808
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.66
r_dihedral_angle_4_deg19.107
r_dihedral_angle_3_deg13.91
r_dihedral_angle_1_deg5.84
r_scangle_it3.14
r_scbond_it1.984
r_angle_refined_deg1.289
r_mcangle_it1.253
r_angle_other_deg0.808
r_mcbond_it0.808
r_symmetry_vdw_refined0.207
r_symmetry_vdw_other0.2
r_nbd_refined0.197
r_mcbond_other0.194
r_nbd_other0.167
r_nbtor_refined0.162
r_xyhbond_nbd_refined0.15
r_symmetry_hbond_refined0.141
r_xyhbond_nbd_other0.114
r_nbtor_other0.079
r_chiral_restr0.076
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms16891
Nucleic Acid Atoms
Solvent Atoms1335
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing