8YG7 | pdb_00008yg7

HSA Copper Indomethacin Complex


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BJ5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION293PEG3350, 50 mM potassium phosphate (pH 7.5), 5% glycerol, 4% DMSO
Crystal Properties
Matthews coefficientSolvent content
2.4349.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.347α = 75.02
b = 92.608β = 89.28
c = 95.219γ = 79.82
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2023-01-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL02U10.987SSRFBL02U1

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
12.0991.9397.550.05114.33.768329
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)
12.092.11750.0301

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.0991.9368174359397.320.265070.261910.26460.324520.3246RANDOM33.78
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]
0.030.01-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.056
r_dihedral_angle_4_deg22.686
r_dihedral_angle_3_deg18.737
r_long_range_B_refined7.378
r_long_range_B_other7.366
r_dihedral_angle_1_deg6.369
r_scangle_other4.486
r_mcangle_it3.628
r_mcangle_other3.627
r_scbond_it2.836
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8886
Nucleic Acid Atoms
Solvent Atoms246
Heterogen Atoms288

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing