5I8B
CBP in complex with Cpd23 ((R)-6-(3-(benzyloxy)phenyl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-11-07 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.987 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 92.236, 60.576, 54.138 |
| Unit cell angles | 90.00, 102.75, 90.00 |
Refinement procedure
| Resolution | 38.872 - 1.522 |
| R-factor | 0.1904 |
| Rwork | 0.190 |
| R-free | 0.20020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.994 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.570 |
| High resolution limit [Å] | 1.520 | 3.270 | 1.520 |
| Rmerge | 0.077 | 0.066 | 0.503 |
| Number of reflections | 43993 | ||
| <I/σ(I)> | 6.7 | ||
| Completeness [%] | 98.5 | 98.9 | 97.2 |
| Redundancy | 3.4 | 3.5 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Bis-Tris pH 8, 0.2 M sodium thiocyanate 19-23% PEG 3350 |
