5HEN

Crystal structure of the N-terminus R100L bromodomain mutant of human BRD2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52771 M ammonium sulfate, 0.1 M MES pH 6.3
Crystal Properties
Matthews coefficientSolvent content
2.4549.93

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.381α = 90
b = 55.757β = 94.76
c = 68.451γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-04-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.7929.4499.50.0630.04214.25.94052840528
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)
11.791.8393.50.7925.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4ALH1.7929.4438475205299.440.182930.180810.22267RANDOM36.282
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]
1-0.22-0.59-0.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.907
r_dihedral_angle_4_deg14.549
r_dihedral_angle_3_deg13.746
r_long_range_B_refined6.43
r_long_range_B_other6.386
r_dihedral_angle_1_deg5.242
r_scangle_other4.373
r_mcangle_it2.795
r_mcangle_other2.794
r_scbond_it2.794
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.907
r_dihedral_angle_4_deg14.549
r_dihedral_angle_3_deg13.746
r_long_range_B_refined6.43
r_long_range_B_other6.386
r_dihedral_angle_1_deg5.242
r_scangle_other4.373
r_mcangle_it2.795
r_mcangle_other2.794
r_scbond_it2.794
r_scbond_other2.789
r_mcbond_it1.926
r_mcbond_other1.926
r_angle_refined_deg1.902
r_angle_other_deg1.032
r_chiral_restr0.117
r_bond_refined_d0.021
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2707
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing