6RBJ
Crystal structure of KDM3B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.976280 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.929, 93.754, 90.494 |
| Unit cell angles | 90.00, 107.29, 90.00 |
Refinement procedure
| Resolution | 86.400 - 2.093 |
| R-factor | 0.1899 |
| Rwork | 0.189 |
| R-free | 0.21030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c8d |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.566 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.8.0) |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 86.400 | 86.400 | 2.210 |
| High resolution limit [Å] | 2.090 | 6.620 | 2.090 |
| Rmerge | 0.076 | 0.036 | 0.607 |
| Rmeas | 0.090 | 0.044 | 0.720 |
| Rpim | 0.048 | 0.024 | 0.384 |
| Total number of observations | 181944 | 5617 | 26535 |
| Number of reflections | 53263 | 1737 | 7716 |
| <I/σ(I)> | 11.5 | 29.9 | 2.5 |
| Completeness [%] | 99.5 | 98.8 | 98.9 |
| Redundancy | 3.4 | 3.2 | 3.4 |
| CC(1/2) | 0.997 | 0.997 | 0.765 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 277 | 0.1 M bis-tris pH 6.6 , 0.1 M magnesium chloride, 28% PEG 3350 |
