7UZN
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.549, 46.168, 58.745 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.960 - 1.685 |
| R-factor | 0.1977 |
| Rwork | 0.197 |
| R-free | 0.21690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uvw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.820 |
| Data reduction software | XDS (20180808) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.8 (3-FEB-2022)) |
Data quality characteristics
| | Overall | Inner shell | Outer shell |
| Low resolution limit [Å] | 36.299 | 36.299 | 1.825 |
| High resolution limit [Å] | 1.685 | 5.113 | 1.685 |
| Rmerge | 0.112 | 0.050 | 1.147 |
| Rmeas | 0.124 | 0.055 | 1.285 |
| Rpim | 0.052 | 0.024 | 0.567 |
| Total number of observations | 58348 | 2678 | 2476 |
| Number of reflections | 10718 | 536 | 537 |
| <I/σ(I)> | 8.99 | 24.85 | 1.29 |
| Completeness [%] | 92.8 | 99.6 | 48.2 |
| Completeness (spherical) [%] | 80.6 | 99.6 | 19.3 |
| Completeness (ellipsoidal) [%] | 92.8 | 99.6 | 48.2 |
| Redundancy | 5.44 | 5 | 4.61 |
| CC(1/2) | 0.998 | 0.999 | 0.548 |
| Anomalous completeness (spherical) | 79.4 | 99.7 | 18.5 |
| Anomalous completeness | 92.0 | 99.7 | 46.5 |
| Anomalous redundancy | 3.0 | 3.0 | 2.5 |
| CC(ano) | -0.177 | -0.304 | -0.147 |
| |DANO|/σ(DANO) | 0.7 | 0.7 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 1.656 Å | 1.000, 1.000, 1.000 |
| 1.872 Å | 0.000, 0.000, 0.000 |
| 1.776 Å | 0.000, 0.000, 0.000 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 100 mM bis-tris propane, pH 8.5, 200 mM NaNO3, 20.5%(w/v) PEG 3350 |
