7ZHO
Crystal structure of TTBK1 in complex with compound 3 (7-001)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.442, 49.424, 171.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.480 - 2.080 |
R-factor | 0.1986 |
Rwork | 0.196 |
R-free | 0.25750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7q8w |
RMSD bond length | 0.012 |
RMSD bond angle | 1.327 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.480 | 47.480 | 2.150 |
High resolution limit [Å] | 2.080 | 8.060 | 2.080 |
Rmerge | 0.145 | 0.055 | 0.998 |
Rmeas | 0.158 | 0.058 | 1.111 |
Rpim | 0.045 | 0.017 | 0.343 |
Number of reflections | 20721 | 438 | 1914 |
<I/σ(I)> | 12.5 | 2.1 | |
Completeness [%] | 99.0 | 99.8 | 96.9 |
Redundancy | 11.7 | 11 | 9.5 |
CC(1/2) | 0.998 | 0.998 | 0.740 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 14-23% PEG 3350, 0.2 M sodium acetate pH 7.0 and 0.1 M tris pH 7.5-9.0 |