1Y2I | pdb_00001y2i

Crystal Structure of MCSG Target APC27401 from Shigella flexneri


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.62930.2M Ammonium Sulfate, 0.1 M Sodium Acetate, 25% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.727.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.918α = 90
b = 79.2β = 90
c = 109.62γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray99.8CCDMARRESEARCHMirror2004-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 32-ID0.97857APS32-ID

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
12.32599.20.06615.45.52284922667-3
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)
2.32.381000.11216.710.062252

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 (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.3252266721331114499.180.195480.195480.192240.19310.255540.2535RANDOM29.09
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]
1.38-0.21-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.83
r_scangle_it4.908
r_scbond_it2.977
r_mcangle_it1.534
r_angle_refined_deg1.367
r_mcbond_it0.769
r_nbd_refined0.214
r_symmetry_vdw_refined0.188
r_symmetry_hbond_refined0.172
r_xyhbond_nbd_refined0.164
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4147
Nucleic Acid Atoms
Solvent Atoms364
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
SHELXDphasing
SOLVEphasing
RESOLVEphasing