8CUO
X-ray crystal structure of OXA-24/40 in complex with sulfonamidoboronic acid 6e
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-11-13 |
Detector | RAYONIX MX-300 |
Wavelength(s) | .97872 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 102.180, 102.180, 86.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.980 - 1.470 |
R-factor | 0.1825 |
Rwork | 0.181 |
R-free | 0.20310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3pae |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.980 | 43.980 | 1.510 |
High resolution limit [Å] | 1.470 | 6.570 | 1.470 |
Rmerge | 0.102 | 0.031 | 2.449 |
Rmeas | 0.110 | 0.034 | 2.656 |
Rpim | 0.039 | 0.012 | 1.004 |
Total number of observations | 612000 | 6851 | 38489 |
Number of reflections | 78080 | 1012 | 5710 |
<I/σ(I)> | 11.6 | 35.5 | 0.8 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 7.8 | 6.8 | 6.7 |
CC(1/2) | 0.999 | 0.999 | 0.364 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M HEPES sodium pH 7.5 2% v/v PEG 400 2.0 Ammonium Sulfate |