1DCI | pdb_00001dci

DIENOYL-COA ISOMERASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.75pH 8.75
Crystal Properties
Matthews coefficientSolvent content
2.650

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.543α = 90
b = 131.543β = 90
c = 96.731γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHBENT MIRROR1997-05-15M
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
11.52594.10.059.64.1153741316.8
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)
11.51.58840.41.71.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS REPLACEMENTTHROUGHOUT1.515144296723193.90.1760.205RANDOM19.3
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]
2.5132.5131.988
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor35.3
p_staggered_tor16.2
p_planar_tor4.3
p_scangle_it3.626
p_scbond_it2.642
p_mcangle_it2.183
p_mcbond_it1.818
p_multtor_nbd0.252
p_singtor_nbd0.175
p_xhyhbond_nbd0.157
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor35.3
p_staggered_tor16.2
p_planar_tor4.3
p_scangle_it3.626
p_scbond_it2.642
p_mcangle_it2.183
p_mcbond_it1.818
p_multtor_nbd0.252
p_singtor_nbd0.175
p_xhyhbond_nbd0.157
p_xyhbond_nbd0.157
p_chiral_restr0.106
p_planar_d0.029
p_angle_d0.025
p_plane_restr0.02
p_bond_d0.01
p_angle_deg
p_hb_or_metal_coord
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6375
Nucleic Acid Atoms
Solvent Atoms973
Heterogen Atoms72

Software

Software
Software NamePurpose
MLPHAREphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling