1OPC

OMPR DNA-BINDING DOMAIN, ESCHERICHIA COLI


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5PROTEIN WAS CRYSTALLIZED FROM 3% POLYETHYLENEGLYCOL-MONOMETHYLETHER (PMME) 5000, 17.5% ETHYLENEGLYCOL, 2.5% MPD, 30 MM MES, PH 6.5; THEN SOAKED IN 10% PMME 5000, 20% ETHYLENEGLYCOL, 10% PEG 200, 200 MM AMMONIUM SULFATE, 30 MM MES, PH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.4541

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.14α = 90
b = 59.14β = 90
c = 58.11γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEFUJIMONOCHROMATOR1996-06-19M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.9686, 0.9876NSLSX4A

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
11.951097.10.04610.87.18604-316.78
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)
1.95298.70.0866.95.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.9558195780738897.10.2280.269RANDOM20.7
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_special_tor31.6
p_transverse_tor22.6
p_staggered_tor20
p_planar_tor7.9
p_scangle_it2.943
p_mcangle_it2.605
p_mcbond_it1.933
p_scbond_it1.696
p_multtor_nbd0.268
p_singtor_nbd0.195
RMS Deviations
KeyRefinement Restraint Deviation
p_special_tor31.6
p_transverse_tor22.6
p_staggered_tor20
p_planar_tor7.9
p_scangle_it2.943
p_mcangle_it2.605
p_mcbond_it1.933
p_scbond_it1.696
p_multtor_nbd0.268
p_singtor_nbd0.195
p_xyhbond_nbd0.159
p_chiral_restr0.137
p_planar_d0.037
p_angle_d0.036
p_bond_d0.017
p_plane_restr0.016
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms806
Nucleic Acid Atoms
Solvent Atoms85
Heterogen Atoms

Software

Software
Software NamePurpose
MADSYSphasing
PROLSQrefinement
DENZOdata reduction
SCALEPACKdata scaling