5LRI

PHOTOSYNTHETIC REACTION CENTER MUTANT WITH GLUL212 REPLACED WITH TRP (CHAIN L, EL212W)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherWild Type RHODOBACTER SPHAEROIDESCOORDINATES (UNPUBLISHED DATA)

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5291Well containing 9 mg mL-1 RC, 0.09 % v/v LDAO, 3.5 % w/v 1,2,3-heptanetriol, and 0.75 M potassium phosphate (pH 7.5) equilibrated against 1.5 M potassium phosphate
Crystal Properties
Matthews coefficientSolvent content
5.274.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 139.82α = 90
b = 139.82β = 90
c = 185.252γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4r2002-11-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.10.977SRSPX14.1

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
12.418950.05716.44.277800
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)
12.42.4495.60.51.634

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X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTWild Type RHODOBACTER SPHAEROIDESCOORDINATES (UNPUBLISHED DATA)2.417.9173853386394.570.190440.188990.21749RANDOM54.125
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]
0.450.230.45-1.47
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.778
r_dihedral_angle_4_deg16.502
r_dihedral_angle_3_deg14.449
r_dihedral_angle_1_deg6.198
r_long_range_B_refined5.474
r_long_range_B_other5.474
r_scangle_other3.366
r_mcangle_it2.789
r_mcangle_other2.789
r_scbond_it2.124
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.778
r_dihedral_angle_4_deg16.502
r_dihedral_angle_3_deg14.449
r_dihedral_angle_1_deg6.198
r_long_range_B_refined5.474
r_long_range_B_other5.474
r_scangle_other3.366
r_mcangle_it2.789
r_mcangle_other2.789
r_scbond_it2.124
r_scbond_other2.124
r_mcbond_it1.799
r_mcbond_other1.798
r_angle_refined_deg1.763
r_angle_other_deg1.061
r_chiral_restr0.193
r_bond_refined_d0.014
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6455
Nucleic Acid Atoms
Solvent Atoms292
Heterogen Atoms716

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing