3LU6

Human serum albumin in complex with compound 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.4298PEG, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.3948.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.561α = 74.51
b = 59.868β = 86.57
c = 95.573γ = 74.47
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2007-05-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
12.755.6494.20.0882.31.93118831188
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)
2.72.8594.50.3711.91.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT2.755.64297082970814781000.240190.237580.235740.27458RANDOM76.004
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]
-0.29-1.86-1.010.780.60.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.226
r_dihedral_angle_3_deg18.516
r_dihedral_angle_4_deg17.118
r_dihedral_angle_1_deg6.091
r_scangle_it5.57
r_scbond_it4.294
r_mcangle_it2.394
r_mcbond_it2.199
r_angle_refined_deg1.15
r_angle_other_deg0.799
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.226
r_dihedral_angle_3_deg18.516
r_dihedral_angle_4_deg17.118
r_dihedral_angle_1_deg6.091
r_scangle_it5.57
r_scbond_it4.294
r_mcangle_it2.394
r_mcbond_it2.199
r_angle_refined_deg1.15
r_angle_other_deg0.799
r_mcbond_other0.287
r_nbd_refined0.217
r_symmetry_vdw_other0.191
r_nbtor_refined0.181
r_nbd_other0.179
r_symmetry_hbond_refined0.17
r_xyhbond_nbd_refined0.167
r_symmetry_vdw_refined0.164
r_nbtor_other0.086
r_chiral_restr0.059
r_xyhbond_nbd_other0.056
r_bond_refined_d0.01
r_bond_other_d0.005
r_gen_planes_refined0.003
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9198
Nucleic Acid Atoms
Solvent Atoms14
Heterogen Atoms104

Software

Software
Software NamePurpose
MOSFLMdata reduction
MOLREPphasing
REFMACrefinement
SCALAdata scaling