8QDH
Engineered LmrR carrying a cyclic boronate ester formed between Tris and p-boronophenylalanine at position 89
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-04-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.96546 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.714, 53.691, 98.981 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.190 - 1.720 |
R-factor | 0.2083 |
Rwork | 0.205 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.475 |
Data reduction software | XDS (20220110) |
Data scaling software | Aimless (0.7.9) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX ((1.20rc1_4395: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.490 | 1.750 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.082 | 2.034 |
Rmeas | 0.086 | 2.116 |
Rpim | 0.024 | 0.576 |
Total number of observations | 329575 | 17356 |
Number of reflections | 25538 | 1311 |
<I/σ(I)> | 14.8 | 1.1 |
Completeness [%] | 98.2 | |
Redundancy | 12.9 | 13.2 |
CC(1/2) | 0.999 | 0.628 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | Protein was concentrated to 6.5 mg/ml in 20 mM Tris-HCl, pH 8.0, 280 mM NaCl and 1 mM EDTA. Reservoir solution contained 0.2 M NaCl, 20% PEG 6000 in 0.1 M MES, pH 6.0. Crystal was cryo-protected by addition of 25% glycerol. |