6Q03
Crystal structure of MurA from Clostridium difficile in the presence of UDP-N-acetyl-alpha-D-muramic acid with modified Cys116 (S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-17 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.54178 |
Spacegroup name | I 2 3 |
Unit cell lengths | 138.946, 138.946, 138.946 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 98.250 - 1.700 |
R-factor | 0.1844 |
Rwork | 0.182 |
R-free | 0.22250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3swe |
RMSD bond length | 0.011 |
RMSD bond angle | 1.784 |
Data reduction software | SAINT |
Data scaling software | SADABS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 98.250 | 1.800 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 47927 | 7205 |
<I/σ(I)> | 10 | 1.7 |
Completeness [%] | 97.8 | 94 |
Redundancy | 5.4 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10% PEG 8000, 1M NMe4Cl, 200 mM NaCl |