2WUU

Structure of N-myristoyltransferase from L. donovani


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1NMTPDB ENTRY 1NMT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
140.6 M LICL, 0.05 M NACITRATE PH 4.0, 20% (W/V) PEG 6000
Crystal Properties
Matthews coefficientSolvent content
1.9637

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.97α = 90
b = 90.131β = 90
c = 92.355γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-04-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.424098.10.110.87.46815014.1
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)
11.421.4678.80.3632.4

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1NMT1.424068150360398.030.148660.14640.170.190550.19RANDOM17.371
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]
0.49-0.980.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.107
r_dihedral_angle_4_deg17.166
r_dihedral_angle_3_deg13.913
r_scangle_it6.538
r_dihedral_angle_1_deg6.106
r_scbond_it4.856
r_mcangle_it3.453
r_rigid_bond_restr2.617
r_mcbond_it2.422
r_angle_refined_deg2.077
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3285
Nucleic Acid Atoms
Solvent Atoms378
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing