6U1D
Thermus thermophilus D-alanine-D-alanine ligase in complex with ATP, D-alanine-D-alanine, Mg2+ and Rb+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.435, 95.435, 193.318 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.680 - 1.900 |
R-factor | 0.1771 |
Rwork | 0.176 |
R-free | 0.19640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zdh |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.720 | 47.720 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.094 | 0.025 | 3.612 |
Rmeas | 0.096 | 0.026 | 3.696 |
Rpim | 0.019 | 0.005 | 0.774 |
Total number of observations | 1769856 | 17311 | 97205 |
Number of reflections | 70821 | 784 | 4367 |
<I/σ(I)> | 22.3 | 96.2 | 1 |
Completeness [%] | 99.6 | 99.5 | 97 |
Redundancy | 25 | 22.1 | 22.3 |
CC(1/2) | 1.000 | 1.000 | 0.375 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 289.15 | 15-18% PEG 3350, 100mM Bis-Tris pH 6.8, 100mM magnesium formate |