7PQK
Co-Crystal Structure of M. tuberculosis LeuRS in Complex with the Adduct Formed by Prodrug Cmpd1 with Adenosine-monophosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-09-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0615 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.170, 61.800, 77.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.595 - 1.150 |
R-factor | 0.1383 |
Rwork | 0.137 |
R-free | 0.16550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5agt |
RMSD bond length | 0.020 |
RMSD bond angle | 2.029 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.2) |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.595 | 38.595 | 1.260 |
High resolution limit [Å] | 1.150 | 15.000 | 1.150 |
Rmerge | 0.053 | 0.068 | 1.138 |
Rmeas | 0.058 | 0.071 | 1.190 |
Total number of observations | 476869 | ||
Number of reflections | 74820 | 41 | 17535 |
<I/σ(I)> | 9.16 | 48.49 | 1.37 |
Completeness [%] | 98.4 | 89.1 | 97.9 |
Redundancy | 4.887 | 7.22 | 4.44 |
CC(1/2) | 0.999 | 0.987 | 0.781 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1 M Bis-TRIS (pH 5.5), 17% (w/v) PEG 10000 and 0.2 M ammonium acetate. |