4G5F
Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Wavelength(s) | 0.97 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.410, 70.990, 81.680 |
Unit cell angles | 90.00, 99.58, 90.00 |
Refinement procedure
Resolution | 47.730 - 2.330 |
R-factor | 0.17382 |
Rwork | 0.170 |
R-free | 0.23990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cov |
RMSD bond length | 0.018 |
RMSD bond angle | 1.661 |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.730 | 2.460 |
High resolution limit [Å] | 2.330 | 2.330 |
Rmerge | 0.113 | 0.477 |
Number of reflections | 23179 | |
<I/σ(I)> | 7.5 | 2.6 |
Completeness [%] | 98.6 | 90.7 |
Redundancy | 3.6 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 11-14% w/v PEG3000, 150 mM lithium sulfate, 100 mM imidazole, 2% v/v ethanol, 10% v/v glycerol, 20 mM magnesium chloride, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |