4CCQ | pdb_00004ccq

Crystal structure of the thioredoxin reductase from Entamoeba histolytica with NADP


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4A5LPDB ENTRY 4A5L

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.2 M LITHIUM ACETATE, 20% PEG 3350, pH 7
Crystal Properties
Matthews coefficientSolvent content
2.2946.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.764α = 90
b = 92.22β = 90
c = 103.524γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 315rMIRRORS2011-11-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.1ALS8.3.1

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
11.5103.5295.70.0511.43.8968100.520
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)
11.51.5877.80.431.71.9

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 4A5L1.5103.5291863485795.410.173390.171620.170.206630.2RANDOM19.972
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]
0.01-0.030.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.932
r_dihedral_angle_4_deg18.135
r_dihedral_angle_3_deg12.378
r_dihedral_angle_1_deg6.291
r_scangle_it5.22
r_scbond_it3.321
r_angle_refined_deg2.312
r_mcangle_it2.173
r_mcbond_it1.368
r_chiral_restr0.159
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4695
Nucleic Acid Atoms
Solvent Atoms864
Heterogen Atoms210

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing