2UXP

TtgR in complex Chloramphenicol


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.2 M MGCL2, 0.1 M BIS-TRIS PH 6.5, 20%(V/V)
Crystal Properties
Matthews coefficientSolvent content
2.4850.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.457α = 90
b = 230.673β = 90
c = 44.006γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.75096.20.137.98.6122262
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.737.95.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.745.551130995789.20.2370.2320.296RANDOM65.17
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]
4.64-3.58-1.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.236
r_dihedral_angle_3_deg16.479
r_dihedral_angle_4_deg15.094
r_mcangle_it8.891
r_mcbond_it7.06
r_dihedral_angle_1_deg4.519
r_scangle_it2.152
r_scbond_it1.537
r_angle_refined_deg1.484
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.236
r_dihedral_angle_3_deg16.479
r_dihedral_angle_4_deg15.094
r_mcangle_it8.891
r_mcbond_it7.06
r_dihedral_angle_1_deg4.519
r_scangle_it2.152
r_scbond_it1.537
r_angle_refined_deg1.484
r_nbtor_refined0.304
r_nbd_refined0.28
r_symmetry_hbond_refined0.238
r_symmetry_vdw_refined0.219
r_xyhbond_nbd_refined0.214
r_chiral_restr0.18
r_bond_refined_d0.016
r_gen_planes_refined0.005
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_mcangle_other
r_scbond_other
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 Atoms3165
Nucleic Acid Atoms
Solvent Atoms109
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling