3WXX | pdb_00003wxx

Crystal Structure of a T3SS complex from Aeromonas hydrophila


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72971.1M Sodium Malonate, 0.1M HEPES, 0.5% Jeffamine, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
3.0359.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 124.662α = 90
b = 151.942β = 104.95
c = 106.253γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4rMirrors2013-10-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X6A0.9798NSLSX6A

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
12.65096.50.02612.91.54898211
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.64

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.7154988646394248493.180.214930.212930.21780.252220.2538RANDOM68.348
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]
-0.63-1.19-4.254.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.054
r_dihedral_angle_4_deg19.292
r_dihedral_angle_3_deg18.337
r_long_range_B_other12.764
r_long_range_B_refined12.763
r_scangle_other9.624
r_mcangle_it9.26
r_mcangle_other9.151
r_scbond_it6.707
r_scbond_other6.509
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9660
Nucleic Acid Atoms
Solvent Atoms56
Heterogen Atoms1

Software

Software
Software NamePurpose
ADSCdata collection
Auto-Rickshawphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling