1QJP | pdb_00001qjp

HIGH RESOLUTION STRUCTURE OF THE OUTER MEMBRANE PROTEIN A (OMPA) TRANSMEMBRANE DOMAIN


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BXWPDB ENTRY 1BXW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1510% PEG 8000, 10 % MPD, 25 MM KH2PO4 PH 5.1
Crystal Properties
Matthews coefficientSolvent content
3.565

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.1α = 90
b = 79.7β = 94.3
c = 50.2γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
11.652095.40.06113.72.52970226
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)
11.651.7594.20.3073.22

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1BXW1.65122970295.40.1550.220.1980.25RANDOM44
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_transverse_tor22.8
p_staggered_tor14.9
p_scangle_it10.197
p_mcangle_it9.204
p_scbond_it7.742
p_mcbond_it6.823
p_planar_tor4.2
p_multtor_nbd0.235
p_singtor_nbd0.175
p_xyhbond_nbd0.173
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor22.8
p_staggered_tor14.9
p_scangle_it10.197
p_mcangle_it9.204
p_scbond_it7.742
p_mcbond_it6.823
p_planar_tor4.2
p_multtor_nbd0.235
p_singtor_nbd0.175
p_xyhbond_nbd0.173
p_planar_d0.065
p_angle_d0.037
p_plane_restr0.0245
p_bond_d0.008
p_angle_deg
p_hb_or_metal_coord
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1078
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms126

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing