2PRN

RHODOPSEUDOMONAS BLASTICA PORIN, TRIPLE MUTANT E1M, E99W, A116W


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.8pH 7.8
Crystal Properties
Matthews coefficientSolvent content
4.2266

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 104.26α = 90
b = 104.26β = 90
c = 124.15γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293AREA DETECTORSIEMENS1996-11-03M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.9332.981.50.0390.03914.42.43133220.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.932520.1890.1892.21.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONDIFFERENCE FOURIERTHROUGHOUTPDB ENTRY 1PRN1.9332.9131264313581.50.1840.20530.2
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_tor23.7
p_staggered_tor16.3
p_planar_tor3.5
p_scangle_it2.691
p_scbond_it1.634
p_mcangle_it1.204
p_mcbond_it0.881
p_multtor_nbd0.256
p_singtor_nbd0.18
p_hb_or_metal_coord0.147
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor23.7
p_staggered_tor16.3
p_planar_tor3.5
p_scangle_it2.691
p_scbond_it1.634
p_mcangle_it1.204
p_mcbond_it0.881
p_multtor_nbd0.256
p_singtor_nbd0.18
p_hb_or_metal_coord0.147
p_xyhbond_nbd0.147
p_chiral_restr0.137
p_planar_d0.051
p_angle_d0.029
p_plane_restr0.0163
p_bond_d0.013
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2177
Nucleic Acid Atoms
Solvent Atoms107
Heterogen Atoms64

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
CCP4phasing