6NDS
Structure of an HMG-CoA lyase from Acenitobacter baumannii in complex with coenzyme A and 3-methylmalate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-02 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 91.460, 91.460, 78.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.730 - 1.650 |
R-factor | 0.1541 |
Rwork | 0.153 |
R-free | 0.16770 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.730 | 50.000 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.057 | 0.041 | 0.562 |
Rmeas | 0.061 | 0.044 | 0.613 |
Number of reflections | 40790 | 542 | 2960 |
<I/σ(I)> | 20.85 | 42.07 | 2.91 |
Completeness [%] | 100.0 | 99.4 | 99.7 |
Redundancy | 8.605 | 7.463 | 6.24 |
CC(1/2) | 0.999 | 0.998 | 0.852 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | Top96 D11 (298571d11): 2 0.1 M Sodium Acetate: HCl, pH 4.6, 8% (w/v) PEG4000, 4mM NAD (bsi1606), 4mM HMG-CoA (bsi108595); AcbaC.18179.a.B1.PW38191 conc 23.33mg/mL; 20eg; puck/pin ID tud0-16 |