5K8F
Crystal structure of Acetyl-CoA Synthetase in complex with ATP and Acetyl-AMP 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 |
Unit cell lengths | 71.370, 83.920, 101.570 |
Unit cell angles | 110.06, 105.24, 87.65 |
Refinement procedure
Resolution | 26.620 - 2.450 |
R-factor | 0.1889 |
Rwork | 0.188 |
R-free | 0.22420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ifi |
RMSD bond length | 0.002 |
RMSD bond angle | 0.467 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc4_4035) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.076 | 0.026 | 0.517 |
Rmeas | 0.088 | 0.031 | 0.597 |
Number of reflections | 77299 | 855 | 5646 |
<I/σ(I)> | 14.19 | 37.36 | 2.56 |
Completeness [%] | 98.5 | 96.5 | 97.8 |
Redundancy | 4 | ||
CC(1/2) | 0.998 | 0.999 | 0.861 |
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 ATP AND 1MM MGCL2 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 GJX4-8 APS21-ID-G), PH 6.20, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |