3N02 | pdb_00003n02

Thaumatic crystals grown in loops/micromounts


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1LY0PDB entry 1LY0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1Crystals grown in loop/micromounts7.32950.9M Sodium/potassium tartrate, 0.1M HEPES (pH 7.3), 15% glycerol, Crystals grown in loop/micromounts, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.8456.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.89α = 90
b = 57.89β = 90
c = 150.4γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2009-11-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.9795SSRLBL11-1

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
11.52999.80.07116.14.74194541945-3
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)
11.51.541000.5763.164.73046

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 1LY01.53039810213599.790.154890.153730.160.17660.18RANDOM8.403
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]
0.30.3-0.6
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.655
r_dihedral_angle_4_deg15.803
r_dihedral_angle_3_deg11.058
r_dihedral_angle_1_deg6.76
r_scangle_it4.677
r_scbond_it2.922
r_mcangle_it1.807
r_angle_refined_deg1.689
r_mcbond_it1.026
r_angle_other_deg0.914
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1545
Nucleic Acid Atoms
Solvent Atoms219
Heterogen Atoms20

Software

Software
Software NamePurpose
Blu-Icedata collection
AMoREphasing
REFMACrefinement
XDSdata reduction
XDSdata scaling