5D3K
Crystal structure of the thioesterase domain of deoxyerythronolide B synthase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-25 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97957 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 112.920, 112.920, 42.970 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.960 - 1.700 |
R-factor | 0.1577 |
Rwork | 0.156 |
R-free | 0.18660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1kez |
RMSD bond length | 0.021 |
RMSD bond angle | 1.995 |
Data scaling software | SCALA (3.3.21) |
Phasing software | REFMAC (5.8.0073) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.960 | 36.960 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.120 | 0.069 | 0.478 |
Rmeas | 0.136 | ||
Rpim | 0.062 | 0.041 | 0.035 |
Total number of observations | 140978 | 4550 | 20318 |
Number of reflections | 34562 | ||
<I/σ(I)> | 7.3 | 13.4 | 2.8 |
Completeness [%] | 99.1 | 91.1 | 100 |
Redundancy | 4.1 | 4.2 | 4 |
CC(1/2) | 0.992 | 0.993 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 100 mM Na-cacodylate, 35-38% polyethylene glycol , 0.18-0.24 M Ca-acetate, PEG300 |