6YKQ
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-02 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.243, 80.796, 222.916 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.729 - 1.940 |
R-factor | 0.1727 |
Rwork | 0.172 |
R-free | 0.20870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6q89 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 80.800 | 80.800 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.102 | 0.044 | 0.972 |
Rmeas | 0.110 | 0.048 | 1.041 |
Rpim | 0.040 | 0.017 | 0.368 |
Total number of observations | 526716 | 16920 | 80280 |
Number of reflections | 70693 | 2495 | 10166 |
<I/σ(I)> | 12.5 | 33.1 | 2.1 |
Completeness [%] | 99.4 | 99.6 | 99.9 |
Redundancy | 7.5 | 6.8 | 7.9 |
CC(1/2) | 0.998 | 0.998 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | Holo protein at 10 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 2.5 mM 2-mercaptoethanol was mixed with 0.1 M bis-tris propane pH 8.5, 0.1 M MgCl2, 20% w/v PEG 3350 and a crystal seed stock in a 0.75:1.0:0.25 (v/v) ratio. The seed stock was prepared in the same crystallization buffer. Suitable crystals were soaked with 2 mM synthesized compound 11c in an equilvalent precipitant solution supplemented with 22% v/v ethylene glycol. |