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 |