1JGX

Photosynthetic Reaction Center Mutant With Thr M 21 Replaced With Asp


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8298Potasium phosphate, LDAO, heptane triol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
5.8378.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 142.11α = 90
b = 142.11β = 90
c = 187.74γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMARRESEARCH58 cm long, Pt-coated, fused silica, vertical focusmirror2000-04-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.08SSRLBL7-1

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
133088.80.143394073940777.9
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)
133.1151.330.266

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1qov3.0129.9724437340732409592.50.2110.249RANDOM50.6
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]
1.937.41.93-3.86
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d19.7
c_scangle_it2.71
c_mcangle_it2.1
c_scbond_it1.63
c_angle_deg1.6
c_mcbond_it1.46
c_improper_angle_d0.99
c_bond_d0.009
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d19.7
c_scangle_it2.71
c_mcangle_it2.1
c_scbond_it1.63
c_angle_deg1.6
c_mcbond_it1.46
c_improper_angle_d0.99
c_bond_d0.009
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6470
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms485

Software

Software
Software NamePurpose
CNSrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
CNSphasing