5K85
Crystal Structure of Acetyl-CoA Synthetase in Complex with Adenosine-5'-propylphosphate and Coenzyme A from Cryptococcus neoformans H99
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-04-22 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.978560 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.800, 186.090, 85.320 |
Unit cell angles | 90.00, 93.80, 90.00 |
Refinement procedure
Resolution | 27.570 - 2.300 |
R-factor | 0.179 |
Rwork | 0.179 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ifi |
RMSD bond length | 0.006 |
RMSD bond angle | 0.753 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | PHENIX ((DEV_2443: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.072 | 0.549 |
Number of reflections | 97753 | |
<I/σ(I)> | 12.14 | 2.01 |
Completeness [%] | 97.5 | 99.2 |
Redundancy | 3.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 289 | ACETYL COA SYNTHETASE FROM CRYPTOCOCCUS NEOFORMANS (CRNEC.00629.A.FS11.PD00402) AT 10MG/ ML (IN 10 MM TRIS, PH = 7.5, 20 MM NACL) WAS SET UP IN SPARSE CRYSTALLIZATION TRIALS AT 16C. 1MM ADENOSINE-5'- PROPYLPHOSPHATE AND 2MM COA WERE ADDED TO THE PROTEIN SOLUTION AND INCUBATED FOR 5 MINUTES BEFORE SETTING UP TRIALS. CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR DIFFUSION WITH AN EQUAL VOLUME COMBINATION OF THE PROTEIN/LIGAND IN WIZARD 1 AND 2 SCREEN CONDITION E8 (10% W/V PEG8,000, 0.1M NA/K PHOSPHATE PH6.2) AND CRYO-PROTECTED IN 20% ETHYLENE GLYCOL. CRYSTAL ID 271854A7 MNJ8-1 APS21-ID-G), PH 6.20, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |