6QMU
A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 130.486, 44.150, 92.167 |
Unit cell angles | 90.00, 133.47, 90.00 |
Refinement procedure
Resolution | 66.890 - 1.980 |
R-factor | 0.2098 |
Rwork | 0.207 |
R-free | 0.27050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5mhh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.258 |
Data reduction software | MOSFLM (7.2.1) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.889 | 66.889 | 2.080 |
High resolution limit [Å] | 1.975 | 6.250 | 1.980 |
Rmerge | 0.042 | 0.310 | |
Rmeas | 0.078 | 0.047 | 0.339 |
Rpim | 0.032 | 0.019 | 0.135 |
Number of reflections | 26302 | 879 | 3859 |
<I/σ(I)> | 12.9 | 11.1 | 2.4 |
Completeness [%] | 97.5 | 96.9 | 98.8 |
Redundancy | 5.8 | 5.8 | 6 |
CC(1/2) | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 1.6 M ammonium sulfate |