6FUI

Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29322-25% PEG3350, 100 mM HEPES pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.1241.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.508α = 90
b = 50.064β = 106.09
c = 39.264γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2008-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.00SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.3830.1297.615.542.841680
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)
11.381.420.3212.61

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT1.3829.1439594208497.740.135580.132320.1978RANDOM18.542
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]
-0.01-0.020.13-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.717
r_sphericity_free36.297
r_dihedral_angle_4_deg16.341
r_dihedral_angle_3_deg14.115
r_sphericity_bonded11.708
r_dihedral_angle_1_deg6.638
r_long_range_B_refined5.846
r_rigid_bond_restr5.404
r_long_range_B_other5.054
r_scangle_other4.709
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.717
r_sphericity_free36.297
r_dihedral_angle_4_deg16.341
r_dihedral_angle_3_deg14.115
r_sphericity_bonded11.708
r_dihedral_angle_1_deg6.638
r_long_range_B_refined5.846
r_rigid_bond_restr5.404
r_long_range_B_other5.054
r_scangle_other4.709
r_scbond_it4.399
r_scbond_other4.398
r_mcangle_other3.302
r_mcangle_it3.294
r_mcbond_it3.01
r_mcbond_other2.886
r_angle_refined_deg2.717
r_angle_other_deg1.837
r_chiral_restr0.183
r_bond_refined_d0.03
r_gen_planes_refined0.016
r_gen_planes_other0.016
r_bond_other_d0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1697
Nucleic Acid Atoms
Solvent Atoms317
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing