7E47
Crystal structure of compound 6 bound to MIF
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 | 2019-01-01 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.388, 67.713, 88.224 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.110 - 1.380 |
R-factor | 0.1547 |
Rwork | 0.154 |
R-free | 0.17930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mif |
RMSD bond length | 0.015 |
RMSD bond angle | 1.346 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.112 | 1.400 |
High resolution limit [Å] | 1.376 | 1.380 |
Rmerge | 0.059 | 1.528 |
Rmeas | 0.062 | 1.609 |
Rpim | 0.019 | 0.498 |
Number of reflections | 84320 | 4052 |
<I/σ(I)> | 22.8 | 1.4 |
Completeness [%] | 99.9 | 98.3 |
Redundancy | 10.6 | |
CC(1/2) | 1.000 | 0.630 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.0M ammonium sulfate, 3% isopropanol |