5E1G
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T208
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-16 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.978 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 61.283, 93.872, 75.358 |
Unit cell angles | 90.00, 93.08, 90.00 |
Refinement procedure
Resolution | 37.243 - 1.852 |
R-factor | 0.1982 |
Rwork | 0.197 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vyn |
RMSD bond length | 0.008 |
RMSD bond angle | 1.121 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
Rmerge | 0.069 | 0.038 | 0.458 |
Rmeas | 0.074 | 0.041 | 0.492 |
Rpim | 0.027 | 0.016 | 0.181 |
Total number of observations | 517286 | ||
Number of reflections | 71306 | ||
<I/σ(I)> | 10.1 | ||
Completeness [%] | 99.0 | 99.4 | 97.8 |
Redundancy | 7.3 | 7.2 | 7.2 |
CC(1/2) | 0.997 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | PEG5000MME, Ammonium sulfate |