1XVV | pdb_00001xvv

Crystal Structure of CaiB mutant D169A in complex with carnitinyl-CoA


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1XK6PDB ENTRY 1XK6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION72941.35M Sodium citrate, 0.1M Tris-Cl (pH 7.0), VAPOR DIFFUSION, temperature 21K
Crystal Properties
Matthews coefficientSolvent content
3.5965.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.627α = 90
b = 86.627β = 90
c = 163.863γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-08-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X251.1NSLSX25

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.22500.06219.49.43162631586
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.222.399.80.6135.867.2

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1XK62.449.092515023801127499.70.207720.205370.20.252280.25RANDOM48.823
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]
0.040.04-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.238
r_dihedral_angle_4_deg17.383
r_dihedral_angle_3_deg17.379
r_dihedral_angle_1_deg5.844
r_scangle_it2.289
r_scbond_it1.429
r_angle_refined_deg1.371
r_mcangle_it0.846
r_mcbond_it0.494
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.238
r_dihedral_angle_4_deg17.383
r_dihedral_angle_3_deg17.379
r_dihedral_angle_1_deg5.844
r_scangle_it2.289
r_scbond_it1.429
r_angle_refined_deg1.371
r_mcangle_it0.846
r_mcbond_it0.494
r_nbtor_refined0.308
r_symmetry_vdw_refined0.221
r_nbd_refined0.203
r_symmetry_hbond_refined0.151
r_xyhbond_nbd_refined0.13
r_chiral_restr0.088
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms3001
Nucleic Acid Atoms
Solvent Atoms82
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing