6U1K
Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, carbonate, D-alanine-D-alanine, Mg2+ and K+
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 1 |
Unit cell lengths | 54.909, 68.174, 90.641 |
Unit cell angles | 70.79, 79.22, 66.21 |
Refinement procedure
Resolution | 43.575 - 1.670 |
R-factor | 0.2199 |
Rwork | 0.218 |
R-free | 0.25360 |
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] | 48.150 | 48.150 | 1.700 |
High resolution limit [Å] | 1.670 | 9.150 | 1.670 |
Rmerge | 0.117 | 0.049 | 1.496 |
Rmeas | 0.139 | 0.057 | 1.811 |
Rpim | 0.074 | 0.030 | 1.011 |
Total number of observations | 430702 | 2754 | 19089 |
Number of reflections | 127289 | 770 | 6168 |
<I/σ(I)> | 6.2 | 21.2 | 0.8 |
Completeness [%] | 96.8 | 96.1 | 95 |
Redundancy | 3.4 | 3.6 | 3.1 |
CC(1/2) | 0.995 | 0.995 | 0.302 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 289.15 | 15-18% PEG 3350, 100 mM Bis-Tris pH 6.8, 100 mM magnesium formate |