2CG4 | pdb_00002cg4

Structure of E.coli AsnC


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherLOW RES ASNC FROM SELENO MET EXPERIMENT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.72.2M MAGNESIUM CHLORIDE, O.1M BICINE PH 8.7, 5MM L-ASPARAGINE
Crystal Properties
Matthews coefficientSolvent content
4.169.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.117α = 90
b = 103.117β = 90
c = 52.401γ = 90
Symmetry
Space GroupP 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE 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
12.43099.20.19.821843
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)
12.42.5399.90.691.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTLOW RES ASNC FROM SELENO MET EXPERIMENT2.43020542110399.20.2320.2290.220.2940.28RANDOM41.33
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]
-1.75-1.753.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.2
r_dihedral_angle_3_deg21.493
r_dihedral_angle_4_deg17.901
r_dihedral_angle_1_deg8.617
r_scangle_it4.555
r_scbond_it2.829
r_mcangle_it1.869
r_mcbond_it1.03
r_angle_refined_deg0.971
r_symmetry_vdw_refined0.338
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2300
Nucleic Acid Atoms
Solvent Atoms135
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing