4A9O

N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.1 M HEPES PH 7.0, 22-26% PEG 3350, 0.2 M (NH4)2SO4
Crystal Properties
Matthews coefficientSolvent content
238.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.628α = 90
b = 55.692β = 94
c = 68.077γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2008-10-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
11.7867.88990.0522.93.640262
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)
11.781.8199.70.273.53.5

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.7867.8838647161498.320.173330.172330.19751RANDOM29.909
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]
0.97-1.83-0.45-0.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.158
r_dihedral_angle_4_deg22.286
r_dihedral_angle_3_deg10.916
r_dihedral_angle_1_deg3.985
r_scangle_it2.236
r_scbond_it1.382
r_mcangle_it1.224
r_angle_refined_deg0.853
r_angle_other_deg0.77
r_mcbond_it0.624
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.158
r_dihedral_angle_4_deg22.286
r_dihedral_angle_3_deg10.916
r_dihedral_angle_1_deg3.985
r_scangle_it2.236
r_scbond_it1.382
r_mcangle_it1.224
r_angle_refined_deg0.853
r_angle_other_deg0.77
r_mcbond_it0.624
r_mcbond_other0.068
r_chiral_restr0.048
r_bond_refined_d0.005
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2763
Nucleic Acid Atoms
Solvent Atoms417
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling