7U9K
Staphylococcus aureus D-alanine-D-alanine ligase in complex with ATP, D-ala-D-ala, 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 | 2018-08-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.447, 70.058, 91.598 |
Unit cell angles | 90.00, 102.58, 90.00 |
Refinement procedure
Resolution | 37.680 - 2.000 |
R-factor | 0.2413 |
Rwork | 0.239 |
R-free | 0.27670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2i87 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.020 | 38.020 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.216 | 0.072 | 0.693 |
Rmeas | 0.236 | 0.078 | 0.748 |
Rpim | 0.093 | 0.030 | 0.280 |
Total number of observations | 289114 | 3259 | 23085 |
Number of reflections | 43862 | 518 | 3217 |
<I/σ(I)> | 9.3 | 22.6 | 2.9 |
Completeness [%] | 99.8 | 98.6 | 100 |
Redundancy | 6.6 | 6.3 | 7.2 |
CC(1/2) | 0.989 | 0.994 | 0.767 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 20 - 30% PEG 3350, 0.5 M KCl |