5MB1
STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA14 IN COMPLEX WITH 2,4,6-Trimethylphenylsulfonamide-N-methyl-L-fucopyranoside
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9205 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.904, 65.251, 108.987 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.830 - 1.650 |
R-factor | 0.13294 |
Rwork | 0.132 |
R-free | 0.15505 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5a6q |
RMSD bond length | 0.016 |
RMSD bond angle | 1.733 |
Data reduction software | XDS (2014) |
Data scaling software | Aimless (0.5.24) |
Phasing software | PHASER (2.6.1) |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.830 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.056 | 0.300 |
Number of reflections | 45572 | |
<I/σ(I)> | 19.1 | 4.5 |
Completeness [%] | 98.8 | 99.6 |
Redundancy | 4.3 | 4.3 |
CC(1/2) | 0.998 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 292 | 20% peg 6K 0.5M LiCl 0.1 M citric acid Ph 4.5 |