7OE4

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-methyl-4-propionyl-1H-pyrrole-2-carboxamide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherIn house

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION29830% PEG 300, 0.1M MES buffer pH6.5
Crystal Properties
Matthews coefficientSolvent content
2.2344.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.325α = 90
b = 52.773β = 90
c = 31.845γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN A2002015-01-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ SUPERBRIGHT1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.6542.4295.90.99931.3314271
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.651.7485.20.8215.82.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUEIn house1.65342.421421469994.8360.1580.15650.184723.595
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]
0.379-0.7770.398
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.518
r_dihedral_angle_4_deg19.244
r_dihedral_angle_3_deg11.293
r_lrange_it5.697
r_lrange_other5.697
r_dihedral_angle_1_deg4.884
r_scangle_it3.215
r_scangle_other3.212
r_scbond_it1.936
r_scbond_other1.934
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.518
r_dihedral_angle_4_deg19.244
r_dihedral_angle_3_deg11.293
r_lrange_it5.697
r_lrange_other5.697
r_dihedral_angle_1_deg4.884
r_scangle_it3.215
r_scangle_other3.212
r_scbond_it1.936
r_scbond_other1.934
r_mcangle_other1.755
r_mcangle_it1.748
r_angle_other_deg1.221
r_angle_refined_deg1.15
r_mcbond_it1.077
r_mcbond_other1.042
r_nbd_refined0.194
r_nbtor_refined0.163
r_symmetry_nbd_other0.161
r_nbd_other0.153
r_symmetry_nbd_refined0.128
r_xyhbond_nbd_refined0.107
r_symmetry_xyhbond_nbd_refined0.101
r_symmetry_nbtor_other0.078
r_chiral_restr0.059
r_gen_planes_refined0.004
r_bond_refined_d0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms931
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
autoPROCdata reduction
Aimlessdata scaling