1UN2

Crystal structure of circularly permuted CPDSBA_Q100T99: Preserved Global Fold and Local Structural Adjustments


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.525% PEG 8000, 7-10% DMSO, 0.1M NA CACODYLATE PH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.245

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.76α = 90
b = 52.59β = 103.23
c = 53.73γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1001999-04-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
12.420990.05617.47952
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)
12.42.4898.10.0996.4

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 1A2J2.420714979197.90.2110.2060.256RANDOM38.61
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]
-1.923.87-0.384.08
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.241
r_dihedral_angle_1_deg3.566
r_scbond_it2.982
r_mcangle_it2.331
r_mcbond_it1.14
r_angle_refined_deg1.027
r_angle_other_deg0.727
r_symmetry_vdw_other0.292
r_nbd_other0.257
r_symmetry_vdw_refined0.243
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.241
r_dihedral_angle_1_deg3.566
r_scbond_it2.982
r_mcangle_it2.331
r_mcbond_it1.14
r_angle_refined_deg1.027
r_angle_other_deg0.727
r_symmetry_vdw_other0.292
r_nbd_other0.257
r_symmetry_vdw_refined0.243
r_symmetry_hbond_refined0.229
r_nbd_refined0.21
r_xyhbond_nbd_refined0.144
r_nbtor_other0.086
r_chiral_restr0.057
r_bond_refined_d0.009
r_bond_other_d0.005
r_gen_planes_refined0.003
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms1447
Nucleic Acid Atoms
Solvent Atoms82
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing