7BAD
Crystal structure of PAFB in complex with p-sulfonato-calix[8]arene and zinc
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-11 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.98013 |
Spacegroup name | H 3 2 |
Unit cell lengths | 101.175, 101.175, 46.303 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.820 - 1.690 |
R-factor | 0.231 |
Rwork | 0.229 |
R-free | 0.26710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6haj |
RMSD bond length | 0.009 |
RMSD bond angle | 1.150 |
Data reduction software | pointless |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.820 | 31.820 | 1.780 |
High resolution limit [Å] | 1.690 | 5.340 | 1.690 |
Rmerge | 0.216 | 0.069 | 1.767 |
Rmeas | 0.224 | 0.071 | 1.817 |
Rpim | 0.056 | 0.017 | 0.421 |
Total number of observations | 194217 | 6054 | 27234 |
Number of reflections | 10271 | 350 | 1493 |
<I/σ(I)> | 17.9 | 42.6 | 2.8 |
Completeness [%] | 99.8 | 99.5 | 100 |
Redundancy | 18.9 | 17.3 | 18.2 |
CC(1/2) | 0.977 | 0.996 | 0.912 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293.15 | 0.1 M MES pH 6.5, 40% MPD, 5% PEG 8000 |