2BOZ

Photosynthetic Reaction Center Mutant With Gly M203 Replaced With Leu


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherWILD-TYPE RHODOBACTER SPHAEROIDES UNPUBLISHED DATA

Crystallization

Crystal Properties
Matthews coefficientSolvent content
4.9174.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 138.613α = 90
b = 138.613β = 90
c = 185.274γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100ADSCMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
12.41899.50.1105.480240
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)
12.42.4497.60.5123.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTWILD-TYPE RHODOBACTER SPHAEROIDES UNPUBLISHED DATA2.417.9676249399199.50.1750.1740.198RANDOM36.29
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]
1.220.611.22-1.83
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.926
r_dihedral_angle_4_deg23.368
r_dihedral_angle_3_deg16.26
r_dihedral_angle_1_deg5.698
r_scangle_it3.303
r_scbond_it2.402
r_angle_refined_deg1.881
r_mcangle_it1.454
r_mcbond_it0.906
r_nbd_refined0.217
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.926
r_dihedral_angle_4_deg23.368
r_dihedral_angle_3_deg16.26
r_dihedral_angle_1_deg5.698
r_scangle_it3.303
r_scbond_it2.402
r_angle_refined_deg1.881
r_mcangle_it1.454
r_mcbond_it0.906
r_nbd_refined0.217
r_chiral_restr0.215
r_symmetry_vdw_refined0.199
r_xyhbond_nbd_refined0.188
r_symmetry_hbond_refined0.144
r_bond_refined_d0.018
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6475
Nucleic Acid Atoms
Solvent Atoms368
Heterogen Atoms632

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing