7WMN
A novel chemical derivative(89) of THRB agonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 106.234, 106.234, 56.866 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.550 - 2.570 |
R-factor | 0.2175 |
Rwork | 0.215 |
R-free | 0.26100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6kkb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.457 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.610 |
High resolution limit [Å] | 2.570 | 6.970 | 2.570 |
Rmerge | 0.096 | 0.071 | 1.482 |
Rmeas | 0.101 | 0.075 | 1.551 |
Rpim | 0.030 | 0.024 | 0.453 |
Total number of observations | 132453 | ||
Number of reflections | 10838 | 624 | 532 |
<I/σ(I)> | 7.6 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 12.2 | 9.9 | 11.6 |
CC(1/2) | 0.996 | 0.609 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MgSO4 and 12% PEG 6000. |