8G6P
Crystal structure of Mycobacterium thermoresistibile MurE in complex with ADP and 2,6-Diaminopimelic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS SIRIUS BEAMLINE MANACA |
Synchrotron site | LNLS SIRIUS |
Beamline | MANACA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9772 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 62.792, 62.792, 238.267 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.400 - 1.450 |
R-factor | 0.1709 |
Rwork | 0.170 |
R-free | 0.18990 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.894 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.10.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.650 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.122 | 2.068 |
Rmeas | 0.124 | 2.115 |
Rpim | 0.024 | 0.438 |
Total number of observations | 97415 | |
Number of reflections | 85597 | 4330 |
<I/σ(I)> | 19.2 | 1.7 |
Completeness [%] | 99.7 | |
Redundancy | 25.6 | 22.5 |
CC(1/2) | 1.000 | 0.659 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298.15 | PEG 8000, magnesium chloride, TRIS pH 8.5 |