1Q9I

The A251C:S430C double mutant of flavocytochrome c3 from Shewanella frigidimarina


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QJDpdb id 1qjd

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8277PEG 8000, TrisHCl, NaCl, fumarate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6854.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.29α = 90
b = 91.885β = 91.5
c = 78.31γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-05-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.20.9750SRSPX14.2

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
11.62492.20.05814.31843747781420.607
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)
11.61.6695.50.3452.348004

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 REPLACEMENTTHROUGHOUTpdb id 1qjd1.62473913388492.240.157330.155260.19711RANDOM20.607
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]
-0.620.06-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.039
r_scangle_it3.403
r_scbond_it2.232
r_angle_refined_deg1.489
r_mcangle_it1.292
r_mcbond_it0.769
r_symmetry_hbond_refined0.312
r_symmetry_vdw_refined0.266
r_nbd_refined0.25
r_xyhbond_nbd_refined0.136
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.039
r_scangle_it3.403
r_scbond_it2.232
r_angle_refined_deg1.489
r_mcangle_it1.292
r_mcbond_it0.769
r_symmetry_hbond_refined0.312
r_symmetry_vdw_refined0.266
r_nbd_refined0.25
r_xyhbond_nbd_refined0.136
r_chiral_restr0.111
r_bond_refined_d0.014
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4190
Nucleic Acid Atoms
Solvent Atoms1228
Heterogen Atoms235

Software

Software
Software NamePurpose
DENZOdata reduction
TRUNCATEdata reduction
AMoREphasing
REFMACrefinement
CCP4data scaling