7ZA8

BRD4 in complex with FragLite6


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5LRQ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52930.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
Crystal Properties
Matthews coefficientSolvent content
2.1241.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.808α = 90
b = 43.213β = 90
c = 79.256γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2019-08-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.95397DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.0439.6389.50.0510.0590.030.99713.9656418
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.041.061.5982.0441.260.4032.9

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 DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE5LRQ1.0439.6356359278189.190.1980.19760.212417.127
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]
0.677-0.8950.218
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.059
r_dihedral_angle_4_deg23.598
r_dihedral_angle_3_deg12.976
r_lrange_it6.157
r_dihedral_angle_1_deg5.531
r_scangle_it4.935
r_scbond_it3.635
r_mcangle_it2.196
r_angle_refined_deg2.167
r_mcbond_it1.525
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.059
r_dihedral_angle_4_deg23.598
r_dihedral_angle_3_deg12.976
r_lrange_it6.157
r_dihedral_angle_1_deg5.531
r_scangle_it4.935
r_scbond_it3.635
r_mcangle_it2.196
r_angle_refined_deg2.167
r_mcbond_it1.525
r_nbtor_refined0.328
r_chiral_restr0.259
r_nbd_refined0.244
r_xyhbond_nbd_refined0.215
r_symmetry_xyhbond_nbd_refined0.198
r_symmetry_nbd_refined0.181
r_bond_refined_d0.013
r_gen_planes_refined0.013
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1076
Nucleic Acid Atoms
Solvent Atoms174
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
REFMACrefinement
Aimlessdata scaling
xia2data reduction
PHASERphasing