5C0L | pdb_00005c0l

Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52773.9M NaCl, 0.1M HEPES/NaOHpH=7.5
Crystal Properties
Matthews coefficientSolvent content
2.3247

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.571α = 90
b = 71.571β = 90
c = 105.666γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42008-10-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1.9834ESRFID23-1

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
12.5971.5799.50.0717.83.6897289722
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)
12.592.6399.50.3352.2

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 DIFFRACTIONTHROUGHOUT2.671.57844347399.380.201440.199790.20.232340.23RANDOM45.118
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]
0.660.66-1.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.855
r_dihedral_angle_3_deg18.622
r_dihedral_angle_4_deg12.281
r_long_range_B_refined11.434
r_dihedral_angle_1_deg5.319
r_scbond_it4.393
r_scbond_other4.388
r_mcbond_it2.528
r_angle_refined_deg1.419
r_angle_other_deg0.188
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms866
Nucleic Acid Atoms
Solvent Atoms56
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement