4A9N

N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
172930.1 M HEPES PH 7.0, 22-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
Crystal Properties
Matthews coefficientSolvent content
2.0138.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.967α = 90
b = 55.725β = 94.96
c = 68.126γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2009-02-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.8667.8897.70.0522.23.635351
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)
11.861.89860.382.12.9

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 REPLACEMENTTHROUGHOUT1.8567.8833945140597.480.17470.173830.19507RANDOM39.975
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]
2.23-1.78-1.6-0.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.949
r_dihedral_angle_4_deg22.174
r_dihedral_angle_3_deg11.067
r_dihedral_angle_1_deg4.103
r_scangle_it2.403
r_scbond_it1.457
r_mcangle_it1.222
r_angle_refined_deg0.904
r_angle_other_deg0.768
r_mcbond_it0.631
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.949
r_dihedral_angle_4_deg22.174
r_dihedral_angle_3_deg11.067
r_dihedral_angle_1_deg4.103
r_scangle_it2.403
r_scbond_it1.457
r_mcangle_it1.222
r_angle_refined_deg0.904
r_angle_other_deg0.768
r_mcbond_it0.631
r_mcbond_other0.091
r_chiral_restr0.05
r_bond_refined_d0.006
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 Atoms2774
Nucleic Acid Atoms
Solvent Atoms281
Heterogen Atoms90

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling