8GUV
LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 57.650, 164.626, 50.105 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.840 - 1.320 |
| R-factor | 0.1999 |
| Rwork | 0.199 |
| R-free | 0.22220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oko |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.530 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.840 | 42.800 | 1.340 |
| High resolution limit [Å] | 1.320 | 7.230 | 1.320 |
| Rmerge | 0.052 | 0.051 | 0.451 |
| Rmeas | 0.055 | 0.055 | 0.472 |
| Rpim | 0.016 | 0.020 | 0.139 |
| Total number of observations | 3473 | 29493 | |
| Number of reflections | 56290 | 393 | 2661 |
| <I/σ(I)> | 25.2 | 48.7 | 4.1 |
| Completeness [%] | 99.8 | 98.8 | 96.4 |
| Redundancy | 12.8 | 8.8 | 11.1 |
| CC(1/2) | 0.999 | 0.995 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 292 | 24% PEG 2kMME, 0.1 M KSCN, 0.1 M sodium acetate pH 4.5 cocrystallised with tolcapone. |
