4C5B
The X-ray crystal structure of D-alanyl-D-alanine ligase in complex with ATP and D-ala-D-ala
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.000, 97.620, 109.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.990 - 1.500 |
| R-factor | 0.17136 |
| Rwork | 0.170 |
| R-free | 0.20013 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1iow |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.571 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.090 | 0.580 |
| Number of reflections | 91443 | |
| <I/σ(I)> | 18.9 | 2.1 |
| Completeness [%] | 99.9 | 99.1 |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
