7NU7
Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with ATP in Conformation 2
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) | 0.967700 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.141, 82.728, 228.468 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.040 - 2.310 |
R-factor | 0.2082 |
Rwork | 0.205 |
R-free | 0.26400 |
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 (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 82.730 | 82.730 | 2.360 |
High resolution limit [Å] | 2.240 | 7.090 | 2.240 |
Rmerge | 0.092 | 0.037 | 1.046 |
Rmeas | 0.099 | 0.040 | 1.120 |
Rpim | 0.036 | 0.015 | 0.394 |
Total number of observations | 337512 | 10858 | 51558 |
Number of reflections | 45696 | 1626 | 6549 |
<I/σ(I)> | 13.6 | 39.3 | 1.7 |
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 7.4 | 6.7 | 7.9 |
CC(1/2) | 0.998 | 0.999 | 0.656 |
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 incubated with 10 mM ATP on ice for half an hour. The premixture was further 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 cryo-protected in an equilvalent precipitant solution supplemented with 22% v/v ethylene glycol. |